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

C21H22N4O4 — CID 2475421

IUPAC(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2c(C)cc(C)cc2C)NC(=O)N1
InChIInChI=1S/C21H22N4O4/c1-11-8-12(2)17(13(3)9-11)19-18(14(4)22-21(27)24-19)20(26)23-15-6-5-7-16(10-15)25(28)29/h5-10,19H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m1/s1
InChIKeyHXEPXURWKAXYGT-LJQANCHMSA-N
MW394.43 g/mol
LogP3.79
Rot. Bonds4

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

(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 2475421) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID2475421
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2c(C)cc(C)cc2C)NC(=O)N1
InChIInChI=1S/C21H22N4O4/c1-11-8-12(2)17(13(3)9-11)19-18(14(4)22-21(27)24-19)20(26)23-15-6-5-7-16(10-15)25(28)29/h5-10,19H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m1/s1
InChIKeyHXEPXURWKAXYGT-LJQANCHMSA-N
XLogP3.79
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858276
4-(4-fluorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3976973
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3355992
(4S)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721753
(4R)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721790
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
4-(2,6-difluorophenyl)-6-methyl-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5084339
6-methyl-4-(3-methylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 44786950
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
(4S)-4-(2,4-dimethylphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858300

Frequently Asked Questions

What is the IUPAC name of (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 2475421) is (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)[C@@H](c2c(C)cc(C)cc2C)NC(=O)N1.
What is the InChIKey of (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is HXEPXURWKAXYGT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-11-8-12(2)17(13(3)9-11)19-18(14(4)22-21(27)24-19)20(26)23-15-6-5-7-16(10-15)25(28)29/h5-10,19H,1-4H3,(H,23,26)(H2,22,24,27)/t19-/m1/s1.
What are the key properties of (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 2475421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).