3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile

C16H11ClN4O — CID 4780179

IUPAC3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Cl)cc2)nc(=O)n2ccccc12
InChIInChI=1S/C16H11ClN4O/c17-12-6-4-11(5-7-12)10-19-15-13(9-18)14-3-1-2-8-21(14)16(22)20-15/h1-8H,10H2,(H,19,20,22)
InChIKeyQJKPQXMQOMIGHI-UHFFFAOYSA-N
MW310.74 g/mol
LogP2.83
Rot. Bonds3

About 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile

3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile (PubChem CID 4780179) has the molecular formula C16H11ClN4O and a molecular weight of 310.74 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile
PubChem CID4780179
Molecular FormulaC16H11ClN4O
Molecular Weight310.74 g/mol
Exact Mass310.06
IUPAC Name3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile
SMILESN#Cc1c(NCc2ccc(Cl)cc2)nc(=O)n2ccccc12
InChIInChI=1S/C16H11ClN4O/c17-12-6-4-11(5-7-12)10-19-15-13(9-18)14-3-1-2-8-21(14)16(22)20-15/h1-8H,10H2,(H,19,20,22)
InChIKeyQJKPQXMQOMIGHI-UHFFFAOYSA-N
XLogP2.83
TPSA70.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile?
The IUPAC name of 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile (CID 4780179) is 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile.
What is the SMILES notation for 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile?
The canonical SMILES for 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile is N#Cc1c(NCc2ccc(Cl)cc2)nc(=O)n2ccccc12.
What is the InChIKey of 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile?
The InChIKey is QJKPQXMQOMIGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN4O/c17-12-6-4-11(5-7-12)10-19-15-13(9-18)14-3-1-2-8-21(14)16(22)20-15/h1-8H,10H2,(H,19,20,22).
What are the key properties of 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile?
3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile has a molecular weight of 310.74 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylamino]-1-oxopyrido[1,2-c]pyrimidine-4-carbonitrile is sourced from PubChem (CID 4780179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).