(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone

C13H11ClN2O3 — CID 102421117

IUPAC(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)c2ccc(Cl)cc2)c(OC)n1
InChIInChI=1S/C13H11ClN2O3/c1-18-12-10(7-15-13(16-12)19-2)11(17)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeySCBJIODNXUVDGL-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.38
Rot. Bonds4

About (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone

(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone (PubChem CID 102421117) has the molecular formula C13H11ClN2O3 and a molecular weight of 278.70 g/mol. Its IUPAC name is (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone
PubChem CID102421117
Molecular FormulaC13H11ClN2O3
Molecular Weight278.70 g/mol
Exact Mass278.05
IUPAC Name(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone
SMILESCOc1ncc(C(=O)c2ccc(Cl)cc2)c(OC)n1
InChIInChI=1S/C13H11ClN2O3/c1-18-12-10(7-15-13(16-12)19-2)11(17)8-3-5-9(14)6-4-8/h3-7H,1-2H3
InChIKeySCBJIODNXUVDGL-UHFFFAOYSA-N
XLogP2.38
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
The IUPAC name of (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone (CID 102421117) is (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone.
What is the SMILES notation for (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
The canonical SMILES for (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone is COc1ncc(C(=O)c2ccc(Cl)cc2)c(OC)n1.
What is the InChIKey of (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
The InChIKey is SCBJIODNXUVDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O3/c1-18-12-10(7-15-13(16-12)19-2)11(17)8-3-5-9(14)6-4-8/h3-7H,1-2H3.
What are the key properties of (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone?
(4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone has a molecular weight of 278.70 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-(2,4-dimethoxypyrimidin-5-yl)methanone is sourced from PubChem (CID 102421117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).