2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C15H15ClN2O3 — CID 62096016

IUPAC2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(-c2ccc(Cl)cc2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C15H15ClN2O3/c1-8(14(19)20)13-9(2)17-15(21)18(10(13)3)12-6-4-11(16)5-7-12/h4-8H,1-3H3,(H,19,20)
InChIKeyGBDQTRUSHGPQHM-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.69
Rot. Bonds3

About 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 62096016) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID62096016
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(=O)n(-c2ccc(Cl)cc2)c(C)c1C(C)C(=O)O
InChIInChI=1S/C15H15ClN2O3/c1-8(14(19)20)13-9(2)17-15(21)18(10(13)3)12-6-4-11(16)5-7-12/h4-8H,1-3H3,(H,19,20)
InChIKeyGBDQTRUSHGPQHM-UHFFFAOYSA-N
XLogP2.69
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 62096016) is 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(=O)n(-c2ccc(Cl)cc2)c(C)c1C(C)C(=O)O.
What is the InChIKey of 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is GBDQTRUSHGPQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-8(14(19)20)13-9(2)17-15(21)18(10(13)3)12-6-4-11(16)5-7-12/h4-8H,1-3H3,(H,19,20).
What are the key properties of 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 306.75 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62096016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).