2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

C16H18N6O — CID 56802658

IUPAC2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCC2Cn2cncn2)nc2ccccn12
InChIInChI=1S/C16H18N6O/c23-16-8-13(19-15-5-1-2-7-22(15)16)9-20-6-3-4-14(20)10-21-12-17-11-18-21/h1-2,5,7-8,11-12,14H,3-4,6,9-10H2
InChIKeyWCKDHAPJLYJBIK-UHFFFAOYSA-N
MW310.36 g/mol
LogP0.95
Rot. Bonds4

About 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 56802658) has the molecular formula C16H18N6O and a molecular weight of 310.36 g/mol. Its IUPAC name is 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID56802658
Molecular FormulaC16H18N6O
Molecular Weight310.36 g/mol
Exact Mass310.15
IUPAC Name2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(CN2CCCC2Cn2cncn2)nc2ccccn12
InChIInChI=1S/C16H18N6O/c23-16-8-13(19-15-5-1-2-7-22(15)16)9-20-6-3-4-14(20)10-21-12-17-11-18-21/h1-2,5,7-8,11-12,14H,3-4,6,9-10H2
InChIKeyWCKDHAPJLYJBIK-UHFFFAOYSA-N
XLogP0.95
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one with MolForge

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Related Compounds

2-[[(3R)-3-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95314246
9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95609825
2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 62046354
2-[[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95341499
2-[(2-methylpiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18087389
7-methyl-2-[[(2R)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 95354290
2-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 60672566
2-[(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 136564223
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
CID 18088555
2-(3-chlorophenyl)-4-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]-1,3-oxazole
CID 95292925
2-[(4-hydroxypiperidin-1-yl)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 42883595
5,7-dimethyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]imidazo[1,2-a]pyrimidine
CID 95290133

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 56802658) is 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(CN2CCCC2Cn2cncn2)nc2ccccn12.
What is the InChIKey of 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is WCKDHAPJLYJBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O/c23-16-8-13(19-15-5-1-2-7-22(15)16)9-20-6-3-4-14(20)10-21-12-17-11-18-21/h1-2,5,7-8,11-12,14H,3-4,6,9-10H2.
What are the key properties of 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 310.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,2,4-triazol-1-ylmethyl)pyrrolidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 56802658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).