2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile

C21H14ClN5O — CID 22347430

IUPAC2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C21H14ClN5O/c22-16-8-2-4-10-18(16)27-19(13-25-20-14(12-23)6-5-11-24-20)26-17-9-3-1-7-15(17)21(27)28/h1-11H,13H2,(H,24,25)
InChIKeyCFUASMKQWINMPQ-UHFFFAOYSA-N
MW387.83 g/mol
LogP3.92
Rot. Bonds4

About 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile

2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 22347430) has the molecular formula C21H14ClN5O and a molecular weight of 387.83 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
PubChem CID22347430
Molecular FormulaC21H14ClN5O
Molecular Weight387.83 g/mol
Exact Mass387.09
IUPAC Name2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCc1nc2ccccc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C21H14ClN5O/c22-16-8-2-4-10-18(16)27-19(13-25-20-14(12-23)6-5-11-24-20)26-17-9-3-1-7-15(17)21(27)28/h1-11H,13H2,(H,24,25)
InChIKeyCFUASMKQWINMPQ-UHFFFAOYSA-N
XLogP3.92
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile (CID 22347430) is 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile is N#Cc1cccnc1NCc1nc2ccccc2c(=O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is CFUASMKQWINMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClN5O/c22-16-8-2-4-10-18(16)27-19(13-25-20-14(12-23)6-5-11-24-20)26-17-9-3-1-7-15(17)21(27)28/h1-11H,13H2,(H,24,25).
What are the key properties of 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 387.83 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-chlorophenyl)-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 22347430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).