methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate

C15H13F2N3O4 — CID 140982227

IUPACmethyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate
SMILESCCc1nc(=O)n(C(=O)OC)c(-c2ccc(F)c(F)c2)c1NC=O
InChIInChI=1S/C15H13F2N3O4/c1-3-11-12(18-7-21)13(8-4-5-9(16)10(17)6-8)20(14(22)19-11)15(23)24-2/h4-7H,3H2,1-2H3,(H,18,21)
InChIKeyCSZISVFWOFQWRJ-UHFFFAOYSA-N
MW337.28 g/mol
LogP1.93
Rot. Bonds4

About methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate

methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate (PubChem CID 140982227) has the molecular formula C15H13F2N3O4 and a molecular weight of 337.28 g/mol. Its IUPAC name is methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate
PubChem CID140982227
Molecular FormulaC15H13F2N3O4
Molecular Weight337.28 g/mol
Exact Mass337.09
IUPAC Namemethyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate
SMILESCCc1nc(=O)n(C(=O)OC)c(-c2ccc(F)c(F)c2)c1NC=O
InChIInChI=1S/C15H13F2N3O4/c1-3-11-12(18-7-21)13(8-4-5-9(16)10(17)6-8)20(14(22)19-11)15(23)24-2/h4-7H,3H2,1-2H3,(H,18,21)
InChIKeyCSZISVFWOFQWRJ-UHFFFAOYSA-N
XLogP1.93
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.28
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2,5-dihydro-1H-imidazol-4-yl)-2-(4-fluorophenyl)-4H-pyridine-1-carboxylate
CID 56607951
4-(3,4-difluorophenyl)-6-methyl-2-oxo-N-propyl-4,5-dihydropyrimidine-3-carboxamide
CID 91452207
N-[4-(3,4-difluorophenyl)-6-methyl-2-oxo-1H-pyrimidin-5-yl]formamide
CID 140982208

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate?
The IUPAC name of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate (CID 140982227) is methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate.
What is the SMILES notation for methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate?
The canonical SMILES for methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate is CCc1nc(=O)n(C(=O)OC)c(-c2ccc(F)c(F)c2)c1NC=O.
What is the InChIKey of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate?
The InChIKey is CSZISVFWOFQWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2N3O4/c1-3-11-12(18-7-21)13(8-4-5-9(16)10(17)6-8)20(14(22)19-11)15(23)24-2/h4-7H,3H2,1-2H3,(H,18,21).
What are the key properties of methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate?
methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate has a molecular weight of 337.28 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-difluorophenyl)-4-ethyl-5-formamido-2-oxopyrimidine-1-carboxylate is sourced from PubChem (CID 140982227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).