4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

C13H10N6O — CID 47138414

IUPAC4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cccn2c(=O)cc(Cn3cnnc3C#N)nc12
InChIInChI=1S/C13H10N6O/c1-9-3-2-4-19-12(20)5-10(16-13(9)19)7-18-8-15-17-11(18)6-14/h2-5,8H,7H2,1H3
InChIKeyIFUPONBCYPOTMW-UHFFFAOYSA-N
MW266.26 g/mol
LogP0.51
Rot. Bonds2

About 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile

4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 47138414) has the molecular formula C13H10N6O and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
PubChem CID47138414
Molecular FormulaC13H10N6O
Molecular Weight266.26 g/mol
Exact Mass266.09
IUPAC Name4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile
SMILESCc1cccn2c(=O)cc(Cn3cnnc3C#N)nc12
InChIInChI=1S/C13H10N6O/c1-9-3-2-4-19-12(20)5-10(16-13(9)19)7-18-8-15-17-11(18)6-14/h2-5,8H,7H2,1H3
InChIKeyIFUPONBCYPOTMW-UHFFFAOYSA-N
XLogP0.51
TPSA88.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile (CID 47138414) is 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is Cc1cccn2c(=O)cc(Cn3cnnc3C#N)nc12.
What is the InChIKey of 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is IFUPONBCYPOTMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N6O/c1-9-3-2-4-19-12(20)5-10(16-13(9)19)7-18-8-15-17-11(18)6-14/h2-5,8H,7H2,1H3.
What are the key properties of 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile?
4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 266.26 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(9-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 47138414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).