2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile

C21H15ClN6O — CID 172860220

IUPAC2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N)nc1NCc1c(-c2ccccc2)[nH]c2cccc(Cl)c2c1=O
InChIInChI=1S/C21H15ClN6O/c22-15-7-4-8-16-17(15)19(29)14(18(27-16)12-5-2-1-3-6-12)11-25-20-13(9-23)10-26-21(24)28-20/h1-8,10H,11H2,(H,27,29)(H3,24,25,26,28)
InChIKeyZGDDFRSWPWITMI-UHFFFAOYSA-N
MW402.85 g/mol
LogP3.70
Rot. Bonds4

About 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile

2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile (PubChem CID 172860220) has the molecular formula C21H15ClN6O and a molecular weight of 402.85 g/mol. Its IUPAC name is 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
PubChem CID172860220
Molecular FormulaC21H15ClN6O
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile
SMILESN#Cc1cnc(N)nc1NCc1c(-c2ccccc2)[nH]c2cccc(Cl)c2c1=O
InChIInChI=1S/C21H15ClN6O/c22-15-7-4-8-16-17(15)19(29)14(18(27-16)12-5-2-1-3-6-12)11-25-20-13(9-23)10-26-21(24)28-20/h1-8,10H,11H2,(H,27,29)(H3,24,25,26,28)
InChIKeyZGDDFRSWPWITMI-UHFFFAOYSA-N
XLogP3.70
TPSA120.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.85
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile (CID 172860220) is 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile is N#Cc1cnc(N)nc1NCc1c(-c2ccccc2)[nH]c2cccc(Cl)c2c1=O.
What is the InChIKey of 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
The InChIKey is ZGDDFRSWPWITMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN6O/c22-15-7-4-8-16-17(15)19(29)14(18(27-16)12-5-2-1-3-6-12)11-25-20-13(9-23)10-26-21(24)28-20/h1-8,10H,11H2,(H,27,29)(H3,24,25,26,28).
What are the key properties of 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile?
2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile has a molecular weight of 402.85 g/mol, XLogP of 3.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(5-chloro-4-oxo-2-phenyl-1H-quinolin-3-yl)methylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 172860220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).