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

C20H20N4O4 — CID 1420886

IUPAC(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H20N4O4/c1-11-6-4-9-16(12(11)2)22-19(25)17-13(3)21-20(26)23-18(17)14-7-5-8-15(10-14)24(27)28/h4-10,18H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m1/s1
InChIKeyHYAVMLAENHHWDP-GOSISDBHSA-N
MW380.40 g/mol
LogP3.48
Rot. Bonds4

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

(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1420886) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1420886
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H20N4O4/c1-11-6-4-9-16(12(11)2)22-19(25)17-13(3)21-20(26)23-18(17)14-7-5-8-15(10-14)24(27)28/h4-10,18H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m1/s1
InChIKeyHYAVMLAENHHWDP-GOSISDBHSA-N
XLogP3.48
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.48
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

(4S)-4-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989757
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1298755
(4R)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127999
N-(3-chloro-2-methylphenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2887114
(4S)-N-(2-fluorophenyl)-6-methyl-4-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7446554
(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
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
6-methyl-4-(3-methylphenyl)-N-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 44786950
5-benzoyl-6-methyl-4-(3-nitrophenyl)-3,4-dihydro-1H-pyrimidin-2-one
CID 2881346
(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

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1420886) is (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)[C@@H](c2cccc([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is HYAVMLAENHHWDP-GOSISDBHSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-11-6-4-9-16(12(11)2)22-19(25)17-13(3)21-20(26)23-18(17)14-7-5-8-15(10-14)24(27)28/h4-10,18H,1-3H3,(H,22,25)(H2,21,23,26)/t18-/m1/s1.
What are the key properties of (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 380.40 g/mol, XLogP of 3.48, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1420886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).