3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one

C21H16ClFN4O — CID 10237579

IUPAC3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one
SMILESCc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C21H16ClFN4O/c1-13-5-4-8-19(25-13)24-12-20-26-17-10-9-14(23)11-15(17)21(28)27(20)18-7-3-2-6-16(18)22/h2-11H,12H2,1H3,(H,24,25)
InChIKeyOAAMIQUERZCYAU-UHFFFAOYSA-N
MW394.84 g/mol
LogP4.49
Rot. Bonds4

About 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one

3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one (PubChem CID 10237579) has the molecular formula C21H16ClFN4O and a molecular weight of 394.84 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one
PubChem CID10237579
Molecular FormulaC21H16ClFN4O
Molecular Weight394.84 g/mol
Exact Mass394.10
IUPAC Name3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one
SMILESCc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1
InChIInChI=1S/C21H16ClFN4O/c1-13-5-4-8-19(25-13)24-12-20-26-17-10-9-14(23)11-15(17)21(28)27(20)18-7-3-2-6-16(18)22/h2-11H,12H2,1H3,(H,24,25)
InChIKeyOAAMIQUERZCYAU-UHFFFAOYSA-N
XLogP4.49
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one?
The IUPAC name of 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one (CID 10237579) is 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one.
What is the SMILES notation for 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one?
The canonical SMILES for 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one is Cc1cccc(NCc2nc3ccc(F)cc3c(=O)n2-c2ccccc2Cl)n1.
What is the InChIKey of 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one?
The InChIKey is OAAMIQUERZCYAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4O/c1-13-5-4-8-19(25-13)24-12-20-26-17-10-9-14(23)11-15(17)21(28)27(20)18-7-3-2-6-16(18)22/h2-11H,12H2,1H3,(H,24,25).
What are the key properties of 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one?
3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one has a molecular weight of 394.84 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-6-fluoro-2-[[(6-methyl-2-pyridinyl)amino]methyl]quinazolin-4-one is sourced from PubChem (CID 10237579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).