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

C20H19ClN4O6 — CID 1298755

IUPAC(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C20H19ClN4O6/c1-10-17(19(26)23-14-9-15(30-2)13(21)8-16(14)31-3)18(24-20(27)22-10)11-5-4-6-12(7-11)25(28)29/h4-9,18H,1-3H3,(H,23,26)(H2,22,24,27)/t18-/m1/s1
InChIKeyURCMOIZXSVZDFC-GOSISDBHSA-N
MW446.85 g/mol
LogP3.53
Rot. Bonds6

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

(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 1298755) has the molecular formula C20H19ClN4O6 and a molecular weight of 446.85 g/mol. Its IUPAC name is (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID1298755
Molecular FormulaC20H19ClN4O6
Molecular Weight446.85 g/mol
Exact Mass446.10
IUPAC Name(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl
InChIInChI=1S/C20H19ClN4O6/c1-10-17(19(26)23-14-9-15(30-2)13(21)8-16(14)31-3)18(24-20(27)22-10)11-5-4-6-12(7-11)25(28)29/h4-9,18H,1-3H3,(H,23,26)(H2,22,24,27)/t18-/m1/s1
InChIKeyURCMOIZXSVZDFC-GOSISDBHSA-N
XLogP3.53
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.53
H-Bond Donors ≤ 53
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'}

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Related Compounds

(4R)-N-(5-chloro-2-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127999
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25304090
(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 41201169
(4R)-N-(2,3-dimethylphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1420886
4-(4-bromophenyl)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 4770390
(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
(7R)-N-(4-chloro-2,5-dimethoxyphenyl)-5-methyl-7-(3-nitrophenyl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 136767578
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
4-(3-chlorophenyl)-N-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2873772
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
(4R)-4-(3-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989849

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 1298755) is (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc(NC(=O)C2=C(C)NC(=O)N[C@@H]2c2cccc([N+](=O)[O-])c2)c(OC)cc1Cl.
What is the InChIKey of (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is URCMOIZXSVZDFC-GOSISDBHSA-N. The full InChI is InChI=1S/C20H19ClN4O6/c1-10-17(19(26)23-14-9-15(30-2)13(21)8-16(14)31-3)18(24-20(27)22-10)11-5-4-6-12(7-11)25(28)29/h4-9,18H,1-3H3,(H,23,26)(H2,22,24,27)/t18-/m1/s1.
What are the key properties of (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 446.85 g/mol, XLogP of 3.53, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(4-chloro-2,5-dimethoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 1298755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).