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

C20H19BrN4O4 — CID 23763509

IUPAC4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccc2C)C(c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H19BrN4O4/c1-10-4-5-11(2)15(8-10)23-19(26)17-12(3)22-20(27)24-18(17)13-6-7-14(21)16(9-13)25(28)29/h4-9,18H,1-3H3,(H,23,26)(H2,22,24,27)
InChIKeyVZZRMKIINODSGP-UHFFFAOYSA-N
MW459.30 g/mol
LogP4.24
Rot. Bonds4

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

4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 23763509) has the molecular formula C20H19BrN4O4 and a molecular weight of 459.30 g/mol. Its IUPAC name is 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID23763509
Molecular FormulaC20H19BrN4O4
Molecular Weight459.30 g/mol
Exact Mass458.06
IUPAC Name4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cc(C)ccc2C)C(c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1
InChIInChI=1S/C20H19BrN4O4/c1-10-4-5-11(2)15(8-10)23-19(26)17-12(3)22-20(27)24-18(17)13-6-7-14(21)16(9-13)25(28)29/h4-9,18H,1-3H3,(H,23,26)(H2,22,24,27)
InChIKeyVZZRMKIINODSGP-UHFFFAOYSA-N
XLogP4.24
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 54.24
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

4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 23804621
(4R)-4-(4-bromo-3-nitrophenyl)-N-(4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1206322
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 40572815
2-methoxyethyl 4-(4-bromo-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2893846
(4R)-N-(5-chloro-2-methylphenyl)-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430701
(4R)-N-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430707
(4S)-N-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7430706
(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-(4-chloro-2,5-dimethoxyphenyl)-4-(4-chloro-3-nitrophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25304090
4-(3-bromo-4-hydroxyphenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 19588629
(4R)-4-(4-bromophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42559868
(4S)-4-(3-bromophenyl)-6-methyl-N-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1083625

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 23763509) is 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cc(C)ccc2C)C(c2ccc(Br)c([N+](=O)[O-])c2)NC(=O)N1.
What is the InChIKey of 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is VZZRMKIINODSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O4/c1-10-4-5-11(2)15(8-10)23-19(26)17-12(3)22-20(27)24-18(17)13-6-7-14(21)16(9-13)25(28)29/h4-9,18H,1-3H3,(H,23,26)(H2,22,24,27).
What are the key properties of 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 459.30 g/mol, XLogP of 4.24, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-nitrophenyl)-N-(2,5-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 23763509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).