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

C18H14Cl2N4O4 — CID 3355992

IUPAC4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2Cl)NC(=O)N1
InChIInChI=1S/C18H14Cl2N4O4/c1-9-15(17(25)22-11-3-2-4-12(8-11)24(27)28)16(23-18(26)21-9)13-6-5-10(19)7-14(13)20/h2-8,16H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyTWBOTCZKHDIMFM-UHFFFAOYSA-N
MW421.24 g/mol
LogP4.17
Rot. Bonds4

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

4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (PubChem CID 3355992) has the molecular formula C18H14Cl2N4O4 and a molecular weight of 421.24 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
PubChem CID3355992
Molecular FormulaC18H14Cl2N4O4
Molecular Weight421.24 g/mol
Exact Mass420.04
IUPAC Name4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
SMILESCC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2Cl)NC(=O)N1
InChIInChI=1S/C18H14Cl2N4O4/c1-9-15(17(25)22-11-3-2-4-12(8-11)24(27)28)16(23-18(26)21-9)13-6-5-10(19)7-14(13)20/h2-8,16H,1H3,(H,22,25)(H2,21,23,26)
InChIKeyTWBOTCZKHDIMFM-UHFFFAOYSA-N
XLogP4.17
TPSA113.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.24
LogP ≤ 54.17
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

(4R)-4-(4-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721784
(4S)-6-methyl-4-(2-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7858276
(4R)-4-(4-chloro-3-nitrophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 25400305
6-methyl-4-(4-methylphenyl)-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 5036377
4-(4-fluorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3976973
(4R)-6-methyl-N-(3-nitrophenyl)-2-oxo-4-(2,4,6-trimethylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2475421
(4S)-4-(2,4-dichlorophenyl)-N-(4-iodophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1184002
(4S)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721753
acetic acid;4-(2,4-dichlorophenyl)-6-methyl-2-oxo-N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 2980594
(4R)-4-(3-methoxyphenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 7721790
4-(3-chlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 42991653
(4S)-4-(2,4-dichlorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989766

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide (CID 3355992) is 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is CC1=C(C(=O)Nc2cccc([N+](=O)[O-])c2)C(c2ccc(Cl)cc2Cl)NC(=O)N1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
The InChIKey is TWBOTCZKHDIMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl2N4O4/c1-9-15(17(25)22-11-3-2-4-12(8-11)24(27)28)16(23-18(26)21-9)13-6-5-10(19)7-14(13)20/h2-8,16H,1H3,(H,22,25)(H2,21,23,26).
What are the key properties of 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide?
4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide has a molecular weight of 421.24 g/mol, XLogP of 4.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-6-methyl-N-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 3355992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).