3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile

C15H13N3O — CID 136691905

IUPAC3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)nc(C2CC2)[nH]c1=O
InChIInChI=1S/C15H13N3O/c1-9-13(12-4-2-3-10(7-12)8-16)17-14(11-5-6-11)18-15(9)19/h2-4,7,11H,5-6H2,1H3,(H,17,18,19)
InChIKeyKDTGZVVIHQKRJA-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.49
Rot. Bonds2

About 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile

3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile (PubChem CID 136691905) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile.

Molecular Properties

Compound Name3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile
PubChem CID136691905
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)nc(C2CC2)[nH]c1=O
InChIInChI=1S/C15H13N3O/c1-9-13(12-4-2-3-10(7-12)8-16)17-14(11-5-6-11)18-15(9)19/h2-4,7,11H,5-6H2,1H3,(H,17,18,19)
InChIKeyKDTGZVVIHQKRJA-UHFFFAOYSA-N
XLogP2.49
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopropyl-4-(3-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692169
4-(4-cyclobutylphenyl)-2-cyclopropyl-5-methyl-1H-pyrimidin-6-one
CID 136770175
2-cyclopropyl-4-[4-(dimethylamino)phenyl]-5-methyl-1H-pyrimidin-6-one
CID 136691781
2-cyclopropyl-4-(furan-3-yl)-5-methyl-1H-pyrimidin-6-one
CID 136692901
2-cyclopropyl-4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692688
3-(2-cyclopropyl-6-methyl-4-pyridinyl)benzonitrile
CID 22317642
4-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-5-methyl-1H-pyrimidin-6-one
CID 136770228
4-(3-cyclobutylphenyl)-2,5-dimethyl-1H-pyrimidin-6-one
CID 136770360
2-cyclopropyl-4-(2,4-dichlorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136692866
4-(3-cyanophenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
CID 168584520
3-(2-cyclopropyl-3-pyridinyl)benzonitrile
CID 22317919
3-[5-[(2-cyclopropyl-4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl)methyl]-2-pyridinyl]benzonitrile
CID 135945372

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
The IUPAC name of 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile (CID 136691905) is 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile.
What is the SMILES notation for 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
The canonical SMILES for 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile is Cc1c(-c2cccc(C#N)c2)nc(C2CC2)[nH]c1=O.
What is the InChIKey of 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
The InChIKey is KDTGZVVIHQKRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-9-13(12-4-2-3-10(7-12)8-16)17-14(11-5-6-11)18-15(9)19/h2-4,7,11H,5-6H2,1H3,(H,17,18,19).
What are the key properties of 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile?
3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile has a molecular weight of 251.29 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyclopropyl-5-methyl-6-oxo-1H-pyrimidin-4-yl)benzonitrile is sourced from PubChem (CID 136691905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).