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MFCD09040772 molecular structure
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(6-amino-5,6,7,8-tetrahydroquinazolin-2-yl)urea

ChemBase ID: 280149
Molecular Formular: C9H13N5O
Molecular Mass: 207.23242
Monoisotopic Mass: 207.11201006
SMILES and InChIs

SMILES:
c1(NC(=O)N)nc2c(cn1)CC(N)CC2
Canonical SMILES:
NC1CCc2c(C1)cnc(n2)NC(=O)N
InChI:
InChI=1S/C9H13N5O/c10-6-1-2-7-5(3-6)4-12-9(13-7)14-8(11)15/h4,6H,1-3,10H2,(H3,11,12,13,14,15)
InChIKey:
SEIGVCFDRGXPHL-UHFFFAOYSA-N

Cite this record

CBID:280149 http://www.chembase.cn/molecule-280149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-amino-5,6,7,8-tetrahydroquinazolin-2-yl)urea
IUPAC Traditional name
6-amino-5,6,7,8-tetrahydroquinazolin-2-ylurea
Synonyms
N-(6-amino-5,6,7,8-tetrahydroquinazolin-2-yl)urea
MDL Number
MFCD09040772
PubChem SID
180665680
PubChem CID
16228808

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-87226 external link Add to cart Please log in.
Data Source Data ID
PubChem 16228808 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.025325  H Acceptors
H Donor LogD (pH = 5.5) -3.5491314 
LogD (pH = 7.4) -2.9156723  Log P -0.53474385 
Molar Refractivity 56.5934 cm3 Polarizability 20.769112 Å3
Polar Surface Area 106.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.562 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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