ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H25ClN4O4 — CID 167930170

IUPACethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)c2cccc(C(=O)NC)c2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O4/c1-4-32-22(30)19-18(13-28(3)17-7-5-6-15(12-17)21(29)25-2)26-23(31)27-20(19)14-8-10-16(24)11-9-14/h5-12,20H,4,13H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyCEKJQCAKAZXLSX-UHFFFAOYSA-N
MW456.93 g/mol
LogP3.01
Rot. Bonds7

About ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 167930170) has the molecular formula C23H25ClN4O4 and a molecular weight of 456.93 g/mol. Its IUPAC name is ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID167930170
Molecular FormulaC23H25ClN4O4
Molecular Weight456.93 g/mol
Exact Mass456.16
IUPAC Nameethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN(C)c2cccc(C(=O)NC)c2)NC(=O)NC1c1ccc(Cl)cc1
InChIInChI=1S/C23H25ClN4O4/c1-4-32-22(30)19-18(13-28(3)17-7-5-6-15(12-17)21(29)25-2)26-23(31)27-20(19)14-8-10-16(24)11-9-14/h5-12,20H,4,13H2,1-3H3,(H,25,29)(H2,26,27,31)
InChIKeyCEKJQCAKAZXLSX-UHFFFAOYSA-N
XLogP3.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.93
LogP ≤ 53.01
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-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 167930170) is ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN(C)c2cccc(C(=O)NC)c2)NC(=O)NC1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CEKJQCAKAZXLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O4/c1-4-32-22(30)19-18(13-28(3)17-7-5-6-15(12-17)21(29)25-2)26-23(31)27-20(19)14-8-10-16(24)11-9-14/h5-12,20H,4,13H2,1-3H3,(H,25,29)(H2,26,27,31).
What are the key properties of ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-chlorophenyl)-6-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 456.93 g/mol, XLogP of 3.01, 7 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-[[N-methyl-3-(methylcarbamoyl)anilino]methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 167930170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).