methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate

C14H14N4O3 — CID 159236459

IUPACmethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C14H14N4O3/c1-9-15-8-11(18(9)2)4-5-12(19)10-6-16-13(17-7-10)14(20)21-3/h4-8H,1-3H3/b5-4+
InChIKeyZSIFAIXSBDBDGM-SNAWJCMRSA-N
MW286.29 g/mol
LogP1.20
Rot. Bonds4

About methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate

methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate (PubChem CID 159236459) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate
PubChem CID159236459
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Namemethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C14H14N4O3/c1-9-15-8-11(18(9)2)4-5-12(19)10-6-16-13(17-7-10)14(20)21-3/h4-8H,1-3H3/b5-4+
InChIKeyZSIFAIXSBDBDGM-SNAWJCMRSA-N
XLogP1.20
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
The IUPAC name of methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate (CID 159236459) is methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate.
What is the SMILES notation for methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
The canonical SMILES for methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate is COC(=O)c1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1.
What is the InChIKey of methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
The InChIKey is ZSIFAIXSBDBDGM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-9-15-8-11(18(9)2)4-5-12(19)10-6-16-13(17-7-10)14(20)21-3/h4-8H,1-3H3/b5-4+.
What are the key properties of methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate has a molecular weight of 286.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 159236459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).