ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate

C14H12F2N2O3 — CID 58443073

IUPACethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C14H12F2N2O3/c1-2-21-14(20)10-6-17-8-18(13(10)19)7-9-3-4-11(15)12(16)5-9/h3-6,8H,2,7H2,1H3
InChIKeyQAXKCGDLNUTCRE-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.75
Rot. Bonds4

About ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate

ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (PubChem CID 58443073) has the molecular formula C14H12F2N2O3 and a molecular weight of 294.26 g/mol. Its IUPAC name is ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
PubChem CID58443073
Molecular FormulaC14H12F2N2O3
Molecular Weight294.26 g/mol
Exact Mass294.08
IUPAC Nameethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate
SMILESCCOC(=O)c1cncn(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C14H12F2N2O3/c1-2-21-14(20)10-6-17-8-18(13(10)19)7-9-3-4-11(15)12(16)5-9/h3-6,8H,2,7H2,1H3
InChIKeyQAXKCGDLNUTCRE-UHFFFAOYSA-N
XLogP1.75
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The IUPAC name of ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate (CID 58443073) is ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is CCOC(=O)c1cncn(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
The InChIKey is QAXKCGDLNUTCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O3/c1-2-21-14(20)10-6-17-8-18(13(10)19)7-9-3-4-11(15)12(16)5-9/h3-6,8H,2,7H2,1H3.
What are the key properties of ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate?
ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate has a molecular weight of 294.26 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-difluorophenyl)methyl]-6-oxopyrimidine-5-carboxylate is sourced from PubChem (CID 58443073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).