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5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine

ChemBase ID: 322679
Molecular Formular: C18H21ClN4O
Molecular Mass: 344.83854
Monoisotopic Mass: 344.14038899
SMILES and InChIs

SMILES:
C(=O)(c1c(nc(nc1)N(C)C)C)N1CC(c2c(Cl)cccc2)CC1
Canonical SMILES:
O=C(c1cnc(nc1C)N(C)C)N1CCC(C1)c1ccccc1Cl
InChI:
InChI=1S/C18H21ClN4O/c1-12-15(10-20-18(21-12)22(2)3)17(24)23-9-8-13(11-23)14-6-4-5-7-16(14)19/h4-7,10,13H,8-9,11H2,1-3H3
InChIKey:
QEZZESHRFYECMA-UHFFFAOYSA-N

Cite this record

CBID:322679 http://www.chembase.cn/molecule-322679.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
IUPAC Traditional name
5-[3-(2-chlorophenyl)pyrrolidine-1-carbonyl]-N,N,4-trimethylpyrimidin-2-amine
Synonyms
5-{[3-(2-chlorophenyl)-1-pyrrolidinyl]carbonyl}-N,N,4-trimethyl-2-pyrimidinamine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11325895 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.773577  LogD (pH = 7.4) 2.7745347 
Log P 2.7745469  Molar Refractivity 97.4726 cm3
Polarizability 36.070026 Å3 Polar Surface Area 49.33 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.92  LOG S -4.21 
Polar Surface Area 49.33 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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