2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile

C21H13ClFN5O — CID 10309769

IUPAC2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C21H13ClFN5O/c22-16-5-1-2-6-18(16)28-19(12-26-20-13(11-24)4-3-9-25-20)27-17-8-7-14(23)10-15(17)21(28)29/h1-10H,12H2,(H,25,26)
InChIKeyMBVLUHUFZVDEDU-UHFFFAOYSA-N
MW405.82 g/mol
LogP4.06
Rot. Bonds4

About 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile

2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 10309769) has the molecular formula C21H13ClFN5O and a molecular weight of 405.82 g/mol. Its IUPAC name is 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
PubChem CID10309769
Molecular FormulaC21H13ClFN5O
Molecular Weight405.82 g/mol
Exact Mass405.08
IUPAC Name2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile
SMILESN#Cc1cccnc1NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl
InChIInChI=1S/C21H13ClFN5O/c22-16-5-1-2-6-18(16)28-19(12-26-20-13(11-24)4-3-9-25-20)27-17-8-7-14(23)10-15(17)21(28)29/h1-10H,12H2,(H,25,26)
InChIKeyMBVLUHUFZVDEDU-UHFFFAOYSA-N
XLogP4.06
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.82
LogP ≤ 54.06
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)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile (CID 10309769) is 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile is N#Cc1cccnc1NCc1nc2ccc(F)cc2c(=O)n1-c1ccccc1Cl.
What is the InChIKey of 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
The InChIKey is MBVLUHUFZVDEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClFN5O/c22-16-5-1-2-6-18(16)28-19(12-26-20-13(11-24)4-3-9-25-20)27-17-8-7-14(23)10-15(17)21(28)29/h1-10H,12H2,(H,25,26).
What are the key properties of 2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile?
2-[[3-(2-chlorophenyl)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 405.82 g/mol, XLogP of 4.06, 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)-6-fluoro-4-oxoquinazolin-2-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 10309769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).