2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one

C18H16N6O — CID 146143577

IUPAC2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCn1cc(-c2cccc(NCc3cc(=O)n4ccccc4n3)c2)nn1
InChIInChI=1S/C18H16N6O/c1-23-12-16(21-22-23)13-5-4-6-14(9-13)19-11-15-10-18(25)24-8-3-2-7-17(24)20-15/h2-10,12,19H,11H2,1H3
InChIKeySQZYJUANIKTIGH-UHFFFAOYSA-N
MW332.37 g/mol
LogP2.10
Rot. Bonds4

About 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 146143577) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID146143577
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCn1cc(-c2cccc(NCc3cc(=O)n4ccccc4n3)c2)nn1
InChIInChI=1S/C18H16N6O/c1-23-12-16(21-22-23)13-5-4-6-14(9-13)19-11-15-10-18(25)24-8-3-2-7-17(24)20-15/h2-10,12,19H,11H2,1H3
InChIKeySQZYJUANIKTIGH-UHFFFAOYSA-N
XLogP2.10
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3,4-dimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671061
2-[(4-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60671462
2-[[3-(2-methoxyethoxy)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 87029682
2-[[(1,3-dimethylpyrazol-4-yl)amino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 102805071
2-[(2,6-dimethylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60688745
2-[(3-fluoro-2-methylanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62669698
4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]benzonitrile
CID 60672959
2-[[(1-methylpyrazol-3-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 82881777
2-[(2,2-dimethylpropylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 55104756
2-[4-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methylamino]phenyl]-N-propan-2-ylacetamide
CID 86930979
2-(propylaminomethyl)pyrido[1,2-a]pyrimidin-4-one
CID 60671768
2-[(pentan-3-ylamino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672100

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 146143577) is 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one is Cn1cc(-c2cccc(NCc3cc(=O)n4ccccc4n3)c2)nn1.
What is the InChIKey of 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is SQZYJUANIKTIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-23-12-16(21-22-23)13-5-4-6-14(9-13)19-11-15-10-18(25)24-8-3-2-7-17(24)20-15/h2-10,12,19H,11H2,1H3.
What are the key properties of 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 332.37 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1-methyltriazol-4-yl)anilino]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 146143577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).