2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid

C9H8N2O5 — CID 135468171

IUPAC2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(/C=C/C(=O)O)[nH]c1=O
InChIInChI=1S/C9H8N2O5/c1-4-7(9(15)16)10-5(11-8(4)14)2-3-6(12)13/h2-3H,1H3,(H,12,13)(H,15,16)(H,10,11,14)/b3-2+
InChIKeyXGLPTLSYCNNIFB-NSCUHMNNSA-N
MW224.17 g/mol
LogP-0.13
Rot. Bonds3

About 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135468171) has the molecular formula C9H8N2O5 and a molecular weight of 224.17 g/mol. Its IUPAC name is 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135468171
Molecular FormulaC9H8N2O5
Molecular Weight224.17 g/mol
Exact Mass224.04
IUPAC Name2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESCc1c(C(=O)O)nc(/C=C/C(=O)O)[nH]c1=O
InChIInChI=1S/C9H8N2O5/c1-4-7(9(15)16)10-5(11-8(4)14)2-3-6(12)13/h2-3H,1H3,(H,12,13)(H,15,16)(H,10,11,14)/b3-2+
InChIKeyXGLPTLSYCNNIFB-NSCUHMNNSA-N
XLogP-0.13
TPSA120.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.17
LogP ≤ 5-0.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 177042284
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CID 84628619
(E)-3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enoic acid
CID 743193
(E)-3-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)prop-2-enoic acid
CID 90403855
3-methyl-5-oxo-4H-1,2,4-triazine-6-carboxylic acid
CID 135905248
(E)-3-(5-methyl-1H-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 23528312
3-(1H-benzimidazol-2-yl)prop-2-enoic acid
CID 4702151
(E)-3-[5-[(4-methylphenyl)carbamoyl]-1-oxo-2,7,8,9-tetrahydropyrimido[5,4-a]pyrrolizin-3-yl]prop-2-enoic acid
CID 135860209
(E)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]prop-2-enoic acid
CID 116880951
4-iodo-3,5-dimethylpyridine-2,6-dicarboxylic acid
CID 137422664
methyl (E)-3-(4-oxo-3H-quinazolin-2-yl)prop-2-enoate
CID 136732083
6-methyl-2-[(E)-3-oxo-3-phenylprop-1-enyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 162354847

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135468171) is 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid is Cc1c(C(=O)O)nc(/C=C/C(=O)O)[nH]c1=O.
What is the InChIKey of 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is XGLPTLSYCNNIFB-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H8N2O5/c1-4-7(9(15)16)10-5(11-8(4)14)2-3-6(12)13/h2-3H,1H3,(H,12,13)(H,15,16)(H,10,11,14)/b3-2+.
What are the key properties of 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 224.17 g/mol, XLogP of -0.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-carboxyethenyl]-5-methyl-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135468171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).