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

C18H22N6O — CID 95609825

IUPAC9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CN3CCCC[C@H]3Cn3cncn3)nc12
InChIInChI=1S/C18H22N6O/c1-14-5-4-8-24-17(25)9-15(21-18(14)24)10-22-7-3-2-6-16(22)11-23-13-19-12-20-23/h4-5,8-9,12-13,16H,2-3,6-7,10-11H2,1H3/t16-/m0/s1
InChIKeyBRSWECQQZVWBED-INIZCTEOSA-N
MW338.42 g/mol
LogP1.65
Rot. Bonds4

About 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one

9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 95609825) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID95609825
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)cc(CN3CCCC[C@H]3Cn3cncn3)nc12
InChIInChI=1S/C18H22N6O/c1-14-5-4-8-24-17(25)9-15(21-18(14)24)10-22-7-3-2-6-16(22)11-23-13-19-12-20-23/h4-5,8-9,12-13,16H,2-3,6-7,10-11H2,1H3/t16-/m0/s1
InChIKeyBRSWECQQZVWBED-INIZCTEOSA-N
XLogP1.65
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one (CID 95609825) is 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)cc(CN3CCCC[C@H]3Cn3cncn3)nc12.
What is the InChIKey of 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is BRSWECQQZVWBED-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N6O/c1-14-5-4-8-24-17(25)9-15(21-18(14)24)10-22-7-3-2-6-16(22)11-23-13-19-12-20-23/h4-5,8-9,12-13,16H,2-3,6-7,10-11H2,1H3/t16-/m0/s1.
What are the key properties of 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one?
9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 338.42 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-2-[[(2S)-2-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]methyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 95609825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).