(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

C21H22N4O6 — CID 27088186

IUPAC(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-4-31-19-15(26)10-9-13(18(19)25(29)30)17-16(12(3)22-21(28)24-17)20(27)23-14-8-6-5-7-11(14)2/h5-10,17,26H,4H2,1-3H3,(H,23,27)(H2,22,24,28)/t17-/m1/s1
InChIKeyTURWPYXWMGFTRW-QGZVFWFLSA-N
MW426.43 g/mol
LogP3.27
Rot. Bonds6

About (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide

(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 27088186) has the molecular formula C21H22N4O6 and a molecular weight of 426.43 g/mol. Its IUPAC name is (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID27088186
Molecular FormulaC21H22N4O6
Molecular Weight426.43 g/mol
Exact Mass426.15
IUPAC Name(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-]
InChIInChI=1S/C21H22N4O6/c1-4-31-19-15(26)10-9-13(18(19)25(29)30)17-16(12(3)22-21(28)24-17)20(27)23-14-8-6-5-7-11(14)2/h5-10,17,26H,4H2,1-3H3,(H,23,27)(H2,22,24,28)/t17-/m1/s1
InChIKeyTURWPYXWMGFTRW-QGZVFWFLSA-N
XLogP3.27
TPSA142.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2959802
acetic acid;4-(4-hydroxy-3-methoxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2983324
(4R)-N-benzyl-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 27088098
4-(2-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2851771
(4R)-N-(2-ethoxyphenyl)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 991610
(4S)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369356
(4R)-4-(1,2-dihydroacenaphthylen-5-yl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1369359
4-(2-methoxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 46134950
4-(2,3-dimethoxyphenyl)-N-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3242530
(4R)-6-methyl-N-(2-methylphenyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 695897
(4R)-4-(4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 810290
(4S)-4-(2,6-difluorophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 8005259

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 27088186) is (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CCOc1c(O)ccc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2ccccc2C)c1[N+](=O)[O-].
What is the InChIKey of (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is TURWPYXWMGFTRW-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H22N4O6/c1-4-31-19-15(26)10-9-13(18(19)25(29)30)17-16(12(3)22-21(28)24-17)20(27)23-14-8-6-5-7-11(14)2/h5-10,17,26H,4H2,1-3H3,(H,23,27)(H2,22,24,28)/t17-/m1/s1.
What are the key properties of (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 426.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-ethoxy-4-hydroxy-2-nitrophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 27088186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).