2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

C12H11N5O — CID 135413516

IUPAC2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyNZXHFDXOCVIYLO-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.96
Rot. Bonds3

About 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile

2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile (PubChem CID 135413516) has the molecular formula C12H11N5O and a molecular weight of 241.25 g/mol. Its IUPAC name is 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
PubChem CID135413516
Molecular FormulaC12H11N5O
Molecular Weight241.25 g/mol
Exact Mass241.10
IUPAC Name2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile
SMILESCc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18)
InChIKeyNZXHFDXOCVIYLO-UHFFFAOYSA-N
XLogP0.96
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

CID 4197
CID 4197
CID 135463837
CID 135463837
CID 2813162
CID 2813162
CID 135439676
CID 135439676
CID 1051519
CID 1051519
CID 651452
CID 651452
CID 135410009
CID 135410009
CID 706187
CID 706187
CID 5396610
CID 5396610
CID 651580
CID 651580
CID 11289193
CID 11289193
CID 59151572
CID 59151572

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile (CID 135413516) is 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile is Cc1nc(NCc2cccnc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
The InChIKey is NZXHFDXOCVIYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O/c1-8-16-11(10(5-13)12(18)17-8)15-7-9-3-2-4-14-6-9/h2-4,6H,7H2,1H3,(H2,15,16,17,18).
What are the key properties of 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile?
2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile has a molecular weight of 241.25 g/mol, XLogP of 0.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135413516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).