6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile

C14H13N3O — CID 135518077

IUPAC6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C14H13N3O/c1-9(2)10-3-5-11(6-4-10)13-12(7-15)14(18)17-8-16-13/h3-6,8-9H,1-2H3,(H,16,17,18)
InChIKeyZYSLIQLMEHQSEU-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.43
Rot. Bonds2

About 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile

6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (PubChem CID 135518077) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
PubChem CID135518077
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
SMILESCC(C)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C14H13N3O/c1-9(2)10-3-5-11(6-4-10)13-12(7-15)14(18)17-8-16-13/h3-6,8-9H,1-2H3,(H,16,17,18)
InChIKeyZYSLIQLMEHQSEU-UHFFFAOYSA-N
XLogP2.43
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile (CID 135518077) is 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is CC(C)c1ccc(-c2nc[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZYSLIQLMEHQSEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-9(2)10-3-5-11(6-4-10)13-12(7-15)14(18)17-8-16-13/h3-6,8-9H,1-2H3,(H,16,17,18).
What are the key properties of 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile?
6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135518077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).