6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile

C14H11N3O2 — CID 135412710

IUPAC6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCCC(=O)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C14H11N3O2/c1-2-12(18)9-3-5-10(6-4-9)13-11(7-15)14(19)17-8-16-13/h3-6,8H,2H2,1H3,(H,16,17,19)
InChIKeyVHNVCUDAKZLOAQ-UHFFFAOYSA-N
MW253.26 g/mol
LogP1.90
Rot. Bonds3

About 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile

6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135412710) has the molecular formula C14H11N3O2 and a molecular weight of 253.26 g/mol. Its IUPAC name is 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135412710
Molecular FormulaC14H11N3O2
Molecular Weight253.26 g/mol
Exact Mass253.09
IUPAC Name6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCCC(=O)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C14H11N3O2/c1-2-12(18)9-3-5-10(6-4-9)13-11(7-15)14(19)17-8-16-13/h3-6,8H,2H2,1H3,(H,16,17,19)
InChIKeyVHNVCUDAKZLOAQ-UHFFFAOYSA-N
XLogP1.90
TPSA86.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(5-cyano-6-oxo-1H-pyrimidin-4-yl)-N-ethylbenzamide
CID 135516680
6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
CID 135518077
4-(4-methoxy-3-methylphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135465859
4-(3-methoxyphenyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135518067
6-oxo-4-thiophen-2-yl-1H-pyrimidine-5-carbonitrile
CID 175816359
1-[4-[4-(2-bromoacetyl)phenyl]phenyl]propan-1-one
CID 123680970
4-(6-hydroxy-5-propoxycyclohepta-1,4,6-trien-1-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 142941439
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
1-(4-quinolin-3-ylphenyl)propan-1-one
CID 23005158
1-[4-[2-(4-phenylphenyl)ethynyl]phenyl]propan-1-one
CID 139662703
4-(4-tert-butylphenyl)-5-ethyl-1H-pyrimidin-6-one
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4-(4-propanoylphenoxy)benzonitrile
CID 103604232

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile (CID 135412710) is 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile is CCC(=O)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is VHNVCUDAKZLOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O2/c1-2-12(18)9-3-5-10(6-4-9)13-11(7-15)14(19)17-8-16-13/h3-6,8H,2H2,1H3,(H,16,17,19).
What are the key properties of 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 253.26 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-(4-propanoylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135412710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).