4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

C15H16N4O — CID 115143626

IUPAC4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCc1ccc(CN(C)c2cc(C#N)[nH]c(=O)n2)cc1C
InChIInChI=1S/C15H16N4O/c1-10-4-5-12(6-11(10)2)9-19(3)14-7-13(8-16)17-15(20)18-14/h4-7H,9H2,1-3H3,(H,17,18,20)
InChIKeyXJLNBBSWPCTTFQ-UHFFFAOYSA-N
MW268.32 g/mol
LogP1.89
Rot. Bonds3

About 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile

4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (PubChem CID 115143626) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
PubChem CID115143626
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile
SMILESCc1ccc(CN(C)c2cc(C#N)[nH]c(=O)n2)cc1C
InChIInChI=1S/C15H16N4O/c1-10-4-5-12(6-11(10)2)9-19(3)14-7-13(8-16)17-15(20)18-14/h4-7H,9H2,1-3H3,(H,17,18,20)
InChIKeyXJLNBBSWPCTTFQ-UHFFFAOYSA-N
XLogP1.89
TPSA72.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The IUPAC name of 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile (CID 115143626) is 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The canonical SMILES for 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is Cc1ccc(CN(C)c2cc(C#N)[nH]c(=O)n2)cc1C.
What is the InChIKey of 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
The InChIKey is XJLNBBSWPCTTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O/c1-10-4-5-12(6-11(10)2)9-19(3)14-7-13(8-16)17-15(20)18-14/h4-7H,9H2,1-3H3,(H,17,18,20).
What are the key properties of 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile?
4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile has a molecular weight of 268.32 g/mol, XLogP of 1.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylphenyl)methyl-methylamino]-2-oxo-1H-pyrimidine-6-carbonitrile is sourced from PubChem (CID 115143626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).