3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one

C14H14N2O — CID 105085449

IUPAC3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one
SMILESCc1cccc(CCC(=O)c2cncnc2)c1
InChIInChI=1S/C14H14N2O/c1-11-3-2-4-12(7-11)5-6-14(17)13-8-15-10-16-9-13/h2-4,7-10H,5-6H2,1H3
InChIKeyIJDKPQVEKWDRGR-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.60
Rot. Bonds4

About 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one

3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one (PubChem CID 105085449) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one.

Molecular Properties

Compound Name3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one
PubChem CID105085449
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one
SMILESCc1cccc(CCC(=O)c2cncnc2)c1
InChIInChI=1S/C14H14N2O/c1-11-3-2-4-12(7-11)5-6-14(17)13-8-15-10-16-9-13/h2-4,7-10H,5-6H2,1H3
InChIKeyIJDKPQVEKWDRGR-UHFFFAOYSA-N
XLogP2.60
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661
3-(3-methylphenyl)-1-(4-methylphenyl)propan-1-one
CID 24725664
1-(3-chlorophenyl)-3-(3-methylphenyl)propan-1-one
CID 24725678
3-(3-methylphenyl)-1-quinolin-3-ylpropan-1-one
CID 105081061
N-[(3-methylphenyl)methyl]pyrimidine-5-carboxamide
CID 110850770
1-(2,6-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725685
3-pyridin-4-yl-1-pyrimidin-5-ylpropan-1-one
CID 105085399
3-(3-methylphenyl)-1-[3-(trifluoromethyl)phenyl]propan-1-one
CID 24725694
1-(2,5-dimethylphenyl)-3-(3-methylphenyl)propan-1-one
CID 24725684
1-(5-methyl-3-pyridinyl)-3-pyridin-3-ylpropan-1-one
CID 105122781
4-(3-methylphenyl)-2-oxobutanoic acid
CID 82185755
3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one?
The IUPAC name of 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one (CID 105085449) is 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one.
What is the SMILES notation for 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one?
The canonical SMILES for 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one is Cc1cccc(CCC(=O)c2cncnc2)c1.
What is the InChIKey of 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one?
The InChIKey is IJDKPQVEKWDRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-11-3-2-4-12(7-11)5-6-14(17)13-8-15-10-16-9-13/h2-4,7-10H,5-6H2,1H3.
What are the key properties of 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one?
3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one has a molecular weight of 226.28 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylphenyl)-1-pyrimidin-5-ylpropan-1-one is sourced from PubChem (CID 105085449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).