ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25ClFN3O4 — CID 136522883

IUPACethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNC(C)c2ccc(OC)c(F)c2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClFN3O4/c1-4-32-22(29)20-18(12-26-13(2)15-7-10-19(31-3)17(25)11-15)27-23(30)28-21(20)14-5-8-16(24)9-6-14/h5-11,13,21,26H,4,12H2,1-3H3,(H2,27,28,30)
InChIKeyZQVVHKXDGGGRGU-UHFFFAOYSA-N
MW461.92 g/mol
LogP4.01
Rot. Bonds8

About ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 136522883) has the molecular formula C23H25ClFN3O4 and a molecular weight of 461.92 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID136522883
Molecular FormulaC23H25ClFN3O4
Molecular Weight461.92 g/mol
Exact Mass461.15
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CNC(C)c2ccc(OC)c(F)c2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClFN3O4/c1-4-32-22(29)20-18(12-26-13(2)15-7-10-19(31-3)17(25)11-15)27-23(30)28-21(20)14-5-8-16(24)9-6-14/h5-11,13,21,26H,4,12H2,1-3H3,(H2,27,28,30)
InChIKeyZQVVHKXDGGGRGU-UHFFFAOYSA-N
XLogP4.01
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 136522883) is ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CNC(C)c2ccc(OC)c(F)c2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is ZQVVHKXDGGGRGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN3O4/c1-4-32-22(29)20-18(12-26-13(2)15-7-10-19(31-3)17(25)11-15)27-23(30)28-21(20)14-5-8-16(24)9-6-14/h5-11,13,21,26H,4,12H2,1-3H3,(H2,27,28,30).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 461.92 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-chlorophenyl)-6-[[1-(3-fluoro-4-methoxyphenyl)ethylamino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 136522883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).