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

C15H16N4O3 — CID 135388106

IUPACethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C15H16N4O3/c1-4-22-15(21)14-17-7-11(8-18-14)13(20)6-5-12-9-16-10(2)19(12)3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyLVLDUDOVLBNFQZ-AATRIKPKSA-N
MW300.32 g/mol
LogP1.59
Rot. Bonds5

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

ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate (PubChem CID 135388106) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate
PubChem CID135388106
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Nameethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1
InChIInChI=1S/C15H16N4O3/c1-4-22-15(21)14-17-7-11(8-18-14)13(20)6-5-12-9-16-10(2)19(12)3/h5-9H,4H2,1-3H3/b6-5+
InChIKeyLVLDUDOVLBNFQZ-AATRIKPKSA-N
XLogP1.59
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.59
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 ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate (CID 135388106) is ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate is CCOC(=O)c1ncc(C(=O)/C=C/c2cnc(C)n2C)cn1.
What is the InChIKey of ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
The InChIKey is LVLDUDOVLBNFQZ-AATRIKPKSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-4-22-15(21)14-17-7-11(8-18-14)13(20)6-5-12-9-16-10(2)19(12)3/h5-9H,4H2,1-3H3/b6-5+.
What are the key properties of ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate?
ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate has a molecular weight of 300.32 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(E)-3-(2,3-dimethylimidazol-4-yl)prop-2-enoyl]pyrimidine-2-carboxylate is sourced from PubChem (CID 135388106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).