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

C19H17ClN4O6 — CID 27087940

IUPAC(4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17ClN4O6/c1-9-15(18(26)22-12-5-3-4-11(20)8-12)16(23-19(27)21-9)10-6-13(24(28)29)17(25)14(7-10)30-2/h3-8,16,25H,1-2H3,(H,22,26)(H2,21,23,27)/t16-/m1/s1
InChIKeyBMADEUSFNLZGCW-MRXNPFEDSA-N
MW432.82 g/mol
LogP3.23
Rot. Bonds5

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

(4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 27087940) has the molecular formula C19H17ClN4O6 and a molecular weight of 432.82 g/mol. Its IUPAC name is (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name(4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID27087940
Molecular FormulaC19H17ClN4O6
Molecular Weight432.82 g/mol
Exact Mass432.08
IUPAC Name(4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCOc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1O
InChIInChI=1S/C19H17ClN4O6/c1-9-15(18(26)22-12-5-3-4-11(20)8-12)16(23-19(27)21-9)10-6-13(24(28)29)17(25)14(7-10)30-2/h3-8,16,25H,1-2H3,(H,22,26)(H2,21,23,27)/t16-/m1/s1
InChIKeyBMADEUSFNLZGCW-MRXNPFEDSA-N
XLogP3.23
TPSA142.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.82
LogP ≤ 53.23
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'}

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Related Compounds

(4S)-N-(3-chlorophenyl)-4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124503
methyl 4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2917100
(4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-N-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1093065
(4S)-N-(3-chlorophenyl)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124297
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
N-(3-chlorophenyl)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2874394
(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
ethyl (4S)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1112395
(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-(5-chloro-2-methoxyphenyl)-6-methyl-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1127999
(4R)-N-(3-chlorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1124225

Frequently Asked Questions

What is the IUPAC name of (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 27087940) is (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is COc1cc([C@H]2NC(=O)NC(C)=C2C(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1O.
What is the InChIKey of (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is BMADEUSFNLZGCW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17ClN4O6/c1-9-15(18(26)22-12-5-3-4-11(20)8-12)16(23-19(27)21-9)10-6-13(24(28)29)17(25)14(7-10)30-2/h3-8,16,25H,1-2H3,(H,22,26)(H2,21,23,27)/t16-/m1/s1.
What are the key properties of (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
(4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 432.82 g/mol, XLogP of 3.23, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-(3-chlorophenyl)-4-(4-hydroxy-3-methoxy-5-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 27087940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).