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N2,N2,5,6-tetramethyl-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine

ChemBase ID: 340890
Molecular Formular: C16H20N8
Molecular Mass: 324.3836
Monoisotopic Mass: 324.18109268
SMILES and InChIs

SMILES:
n1c(nc(c(c1NCc1cc(c2nnn[nH]2)ccc1)C)C)N(C)C
Canonical SMILES:
Cc1nc(nc(c1C)NCc1cccc(c1)c1nnn[nH]1)N(C)C
InChI:
InChI=1S/C16H20N8/c1-10-11(2)18-16(24(3)4)19-14(10)17-9-12-6-5-7-13(8-12)15-20-22-23-21-15/h5-8H,9H2,1-4H3,(H,17,18,19)(H,20,21,22,23)
InChIKey:
IKONHDKHEVTJIB-UHFFFAOYSA-N

Cite this record

CBID:340890 http://www.chembase.cn/molecule-340890.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N2,N2,5,6-tetramethyl-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
IUPAC Traditional name
N2,N2,5,6-tetramethyl-N4-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrimidine-2,4-diamine
Synonyms
N~2~,N~2~,5,6-tetramethyl-N~4~-[3-(1H-tetrazol-5-yl)benzyl]pyrimidine-2,4-diamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13943821 external link Add to cart
Data Source Data ID Price
ChemBridge
13943821 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.2915983  H Acceptors
H Donor LogD (pH = 5.5) -0.23086348 
LogD (pH = 7.4) 0.5780464  Log P -0.22626908 
Molar Refractivity 109.2117 cm3 Polarizability 34.79386 Å3
Polar Surface Area 95.51 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.65  LOG S -3.83 
Polar Surface Area 95.51 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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