(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone

C13H11ClN2O — CID 58181201

IUPAC(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(Cl)ncn2)cc1C
InChIInChI=1S/C13H11ClN2O/c1-8-3-4-10(5-9(8)2)13(17)11-6-12(14)16-7-15-11/h3-7H,1-2H3
InChIKeyIKMTYHMHIQWOGS-UHFFFAOYSA-N
MW246.70 g/mol
LogP2.98
Rot. Bonds2

About (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone

(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone (PubChem CID 58181201) has the molecular formula C13H11ClN2O and a molecular weight of 246.70 g/mol. Its IUPAC name is (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone.

Molecular Properties

Compound Name(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone
PubChem CID58181201
Molecular FormulaC13H11ClN2O
Molecular Weight246.70 g/mol
Exact Mass246.06
IUPAC Name(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone
SMILESCc1ccc(C(=O)c2cc(Cl)ncn2)cc1C
InChIInChI=1S/C13H11ClN2O/c1-8-3-4-10(5-9(8)2)13(17)11-6-12(14)16-7-15-11/h3-7H,1-2H3
InChIKeyIKMTYHMHIQWOGS-UHFFFAOYSA-N
XLogP2.98
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.70
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone?
The IUPAC name of (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone (CID 58181201) is (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone.
What is the SMILES notation for (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone?
The canonical SMILES for (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone is Cc1ccc(C(=O)c2cc(Cl)ncn2)cc1C.
What is the InChIKey of (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone?
The InChIKey is IKMTYHMHIQWOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O/c1-8-3-4-10(5-9(8)2)13(17)11-6-12(14)16-7-15-11/h3-7H,1-2H3.
What are the key properties of (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone?
(6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone has a molecular weight of 246.70 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloropyrimidin-4-yl)-(3,4-dimethylphenyl)methanone is sourced from PubChem (CID 58181201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).