2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

C15H15N3O — CID 82298468

IUPAC2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ncc(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O/c1-15(2,3)12-6-4-10(5-7-12)13-17-9-11(8-16)14(19)18-13/h4-7,9H,1-3H3,(H,17,18,19)
InChIKeyYXXAUOQQKPHOBY-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.61
Rot. Bonds1

About 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile

2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 82298468) has the molecular formula C15H15N3O and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID82298468
Molecular FormulaC15H15N3O
Molecular Weight253.30 g/mol
Exact Mass253.12
IUPAC Name2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)c1ccc(-c2ncc(C#N)c(=O)[nH]2)cc1
InChIInChI=1S/C15H15N3O/c1-15(2,3)12-6-4-10(5-7-12)13-17-9-11(8-16)14(19)18-13/h4-7,9H,1-3H3,(H,17,18,19)
InChIKeyYXXAUOQQKPHOBY-UHFFFAOYSA-N
XLogP2.61
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Phenylpyrimidin-4-ol
CID 259156
4-(5-Hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)benzonitrile
CID 73507092
4-(Methylthio)-6-oxo-2-phenyl-1,6-dihydropyrimidine-5-carbonitrile
CID 725109
4(1H)-Pyrimidinone, 5-fluoro-2-phenyl-
CID 817367
4-Hydroxy-2-phenyl-5-pyrimidinecarbonitrile
CID 824689
2-phenyl-5-propan-2-yl-1H-pyrimidin-6-one
CID 10262682
2-(4-Methylphenyl)-4-(methylsulfanyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 834813
2-Phenyl-5-(prop-2-en-1-yl)pyrimidin-4(3h)-one
CID 259158
4-methylsulfanyl-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-5-carbonitrile
CID 101358970
5-methyl-2-[3-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 13590397
5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 14685656
2-(4'Fluorophenyl)-5-methyl-4-pyrimidinone
CID 18784500

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile (CID 82298468) is 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is CC(C)(C)c1ccc(-c2ncc(C#N)c(=O)[nH]2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is YXXAUOQQKPHOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-15(2,3)12-6-4-10(5-7-12)13-17-9-11(8-16)14(19)18-13/h4-7,9H,1-3H3,(H,17,18,19).
What are the key properties of 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile?
2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 253.30 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 82298468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).