ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21F2N3O3 — CID 16654600

IUPACethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)c2ccc(F)cc2)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3O3/c1-3-29-20(27)18-17(12-26(2)16-10-8-15(23)9-11-16)24-21(28)25-19(18)13-4-6-14(22)7-5-13/h4-11,19H,3,12H2,1-2H3,(H2,24,25,28)
InChIKeyGSILNYXZJSGBEB-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.27
Rot. Bonds6

About ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 16654600) has the molecular formula C21H21F2N3O3 and a molecular weight of 401.41 g/mol. Its IUPAC name is ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID16654600
Molecular FormulaC21H21F2N3O3
Molecular Weight401.41 g/mol
Exact Mass401.16
IUPAC Nameethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)c2ccc(F)cc2)NC(=O)NC1c1ccc(F)cc1
InChIInChI=1S/C21H21F2N3O3/c1-3-29-20(27)18-17(12-26(2)16-10-8-15(23)9-11-16)24-21(28)25-19(18)13-4-6-14(22)7-5-13/h4-11,19H,3,12H2,1-2H3,(H2,24,25,28)
InChIKeyGSILNYXZJSGBEB-UHFFFAOYSA-N
XLogP3.27
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 16654600) is ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)c2ccc(F)cc2)NC(=O)NC1c1ccc(F)cc1.
What is the InChIKey of ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is GSILNYXZJSGBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O3/c1-3-29-20(27)18-17(12-26(2)16-10-8-15(23)9-11-16)24-21(28)25-19(18)13-4-6-14(22)7-5-13/h4-11,19H,3,12H2,1-2H3,(H2,24,25,28).
What are the key properties of ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-fluoro-N-methylanilino)methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16654600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).