2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid

C15H13N3O4 — CID 82097083

IUPAC2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid
SMILESCOc1ccc(-c2ncn(C(C)C(=O)O)c(=O)c2C#N)cc1
InChIInChI=1S/C15H13N3O4/c1-9(15(20)21)18-8-17-13(12(7-16)14(18)19)10-3-5-11(22-2)6-4-10/h3-6,8-9H,1-2H3,(H,20,21)
InChIKeyBBWLPCVCNJJKKF-UHFFFAOYSA-N
MW299.29 g/mol
LogP1.44
Rot. Bonds4

About 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid

2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid (PubChem CID 82097083) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid
PubChem CID82097083
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid
SMILESCOc1ccc(-c2ncn(C(C)C(=O)O)c(=O)c2C#N)cc1
InChIInChI=1S/C15H13N3O4/c1-9(15(20)21)18-8-17-13(12(7-16)14(18)19)10-3-5-11(22-2)6-4-10/h3-6,8-9H,1-2H3,(H,20,21)
InChIKeyBBWLPCVCNJJKKF-UHFFFAOYSA-N
XLogP1.44
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4,5-bis(4-methoxyphenyl)-1-propan-2-ylimidazole
CID 14278147
5-acetyl-3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbonitrile
CID 71377669
2,4-bis(4-methoxyphenyl)-6-oxo-1,3-thiazine-5-carbonitrile
CID 13472608
methyl 2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]propanoate
CID 2920241
(2S)-2-(4-oxoquinazolin-3-yl)propanoic acid
CID 771110
2-(cyanomethyl)-6-(4-methoxyphenyl)-3-oxopyridazine-4-carboxylic acid
CID 100785199
2-[[3-cyano-6-(4-methoxyphenyl)-4-(4-methylphenyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 53269903
2-[3-cyano-6-(4-methoxyphenyl)-2-oxo-1-pyridinyl]acetic acid
CID 82099283
2-amino-6-(4-methoxyphenyl)pyridine-3,4,5-tricarbonitrile
CID 12736666
4-(4-methoxyphenyl)-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1-methyl-6-oxopyrimidine-5-carbonitrile
CID 10668060
2-[[5-cyano-4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide;hydrochloride
CID 163326073
7-amino-2-(cyanomethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidine-3,6-dicarbonitrile
CID 134126134

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid?
The IUPAC name of 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid (CID 82097083) is 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid?
The canonical SMILES for 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid is COc1ccc(-c2ncn(C(C)C(=O)O)c(=O)c2C#N)cc1.
What is the InChIKey of 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid?
The InChIKey is BBWLPCVCNJJKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-9(15(20)21)18-8-17-13(12(7-16)14(18)19)10-3-5-11(22-2)6-4-10/h3-6,8-9H,1-2H3,(H,20,21).
What are the key properties of 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid?
2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid has a molecular weight of 299.29 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]propanoic acid is sourced from PubChem (CID 82097083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).