5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

C21H19ClN4O4S — CID 19119440

IUPAC5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19ClN4O4S/c1-3-30-15-8-9-17(18(10-15)26(28)29)24-20(27)19-16(22)11-23-21(25-19)31-12-14-7-5-4-6-13(14)2/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKeyVOOOMNTVMWICEX-UHFFFAOYSA-N
MW458.93 g/mol
LogP5.29
Rot. Bonds8

About 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide

5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (PubChem CID 19119440) has the molecular formula C21H19ClN4O4S and a molecular weight of 458.93 g/mol. Its IUPAC name is 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
PubChem CID19119440
Molecular FormulaC21H19ClN4O4S
Molecular Weight458.93 g/mol
Exact Mass458.08
IUPAC Name5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19ClN4O4S/c1-3-30-15-8-9-17(18(10-15)26(28)29)24-20(27)19-16(22)11-23-21(25-19)31-12-14-7-5-4-6-13(14)2/h4-11H,3,12H2,1-2H3,(H,24,27)
InChIKeyVOOOMNTVMWICEX-UHFFFAOYSA-N
XLogP5.29
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.93
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-chloro-N-(3,4-dichlorophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide
CID 19119370
2-N,6-N-bis(4-ethoxy-2-nitrophenyl)pyridine-2,6-dicarboxamide
CID 4079901
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 17012734
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[5-[(2-methylphenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]pyrimidine-4-carboxamide
CID 19119482
N-(4-ethoxy-2-nitrophenyl)-3,4-dimethylbenzamide
CID 3375045
ethyl N-(4-ethoxy-2-nitrophenyl)carbamate
CID 4110254
2,5-dichloro-N-(4-ethoxy-2-nitrophenyl)thiophene-3-carboxamide
CID 3143002
5-chloro-2-[(2-methylphenyl)methylsulfanyl]-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-4-carboxamide
CID 19119409
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-methoxybenzamide
CID 2933842
3-(3,4-dichlorophenyl)-N-(4-ethoxy-2-nitrophenyl)-1H-pyrazole-5-carboxamide
CID 19513589
N-(4-ethoxy-2-nitrophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19416918
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide (CID 19119440) is 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is CCOc1ccc(NC(=O)c2nc(SCc3ccccc3C)ncc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
The InChIKey is VOOOMNTVMWICEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O4S/c1-3-30-15-8-9-17(18(10-15)26(28)29)24-20(27)19-16(22)11-23-21(25-19)31-12-14-7-5-4-6-13(14)2/h4-11H,3,12H2,1-2H3,(H,24,27).
What are the key properties of 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide?
5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide has a molecular weight of 458.93 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-ethoxy-2-nitrophenyl)-2-[(2-methylphenyl)methylsulfanyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 19119440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).