(E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid

C10H12N2O3 — CID 63774126

IUPAC(E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cn1cnc(C)cc1=O
InChIInChI=1S/C10H12N2O3/c1-7(3-10(14)15)5-12-6-11-8(2)4-9(12)13/h3-4,6H,5H2,1-2H3,(H,14,15)/b7-3+
InChIKeyOZDUCCAEEXCVRF-XVNBXDOJSA-N
MW208.22 g/mol
LogP0.58
Rot. Bonds3

About (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid

(E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid (PubChem CID 63774126) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid
PubChem CID63774126
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name(E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid
SMILESC/C(=C\C(=O)O)Cn1cnc(C)cc1=O
InChIInChI=1S/C10H12N2O3/c1-7(3-10(14)15)5-12-6-11-8(2)4-9(12)13/h3-4,6H,5H2,1-2H3,(H,14,15)/b7-3+
InChIKeyOZDUCCAEEXCVRF-XVNBXDOJSA-N
XLogP0.58
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid
CID 77005713
6-methyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]pyrimidin-4-one
CID 62024148
N-(2-methyl-4-oxopentan-3-yl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 62023206
3-(2-chloroethyl)-6-methylpyrimidin-4-one
CID 61224367
2,2-dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanoic acid
CID 65254955
6-methyl-3-[2-(2-methylphenyl)-2-oxoethyl]pyrimidin-4-one
CID 62024868
3-[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl]-6-methylpyrimidin-4-one
CID 62025793
3-(3-chloropropyl)-6-methylpyrimidin-4-one
CID 61224365
3-methyl-4-(4-oxothieno[3,2-d]pyrimidin-3-yl)but-2-enoic acid
CID 77005789
N-(5-methyl-1,2-oxazol-3-yl)-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 121064039
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 121120827
N-(2-cyanoethyl)-N-methyl-2-(4-methyl-6-oxopyrimidin-1-yl)acetamide
CID 61225137

Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid (CID 63774126) is (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid is C/C(=C\C(=O)O)Cn1cnc(C)cc1=O.
What is the InChIKey of (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid?
The InChIKey is OZDUCCAEEXCVRF-XVNBXDOJSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-7(3-10(14)15)5-12-6-11-8(2)4-9(12)13/h3-4,6H,5H2,1-2H3,(H,14,15)/b7-3+.
What are the key properties of (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid?
(E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid has a molecular weight of 208.22 g/mol, XLogP of 0.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-(4-methyl-6-oxopyrimidin-1-yl)but-2-enoic acid is sourced from PubChem (CID 63774126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).