2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide

C18H13ClN4O4S — CID 134816594

IUPAC2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(Cl)ncc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN4O4S/c1-27-14-5-3-2-4-13(14)21-17(24)16-15(10-20-18(19)22-16)28-12-8-6-11(7-9-12)23(25)26/h2-10H,1H3,(H,21,24)
InChIKeyQFMXYVCZPMOSIM-UHFFFAOYSA-N
MW416.85 g/mol
LogP4.45
Rot. Bonds6

About 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide

2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide (PubChem CID 134816594) has the molecular formula C18H13ClN4O4S and a molecular weight of 416.85 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide
PubChem CID134816594
Molecular FormulaC18H13ClN4O4S
Molecular Weight416.85 g/mol
Exact Mass416.03
IUPAC Name2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1nc(Cl)ncc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H13ClN4O4S/c1-27-14-5-3-2-4-13(14)21-17(24)16-15(10-20-18(19)22-16)28-12-8-6-11(7-9-12)23(25)26/h2-10H,1H3,(H,21,24)
InChIKeyQFMXYVCZPMOSIM-UHFFFAOYSA-N
XLogP4.45
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.85
LogP ≤ 54.45
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

N-(2-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 1317590
2-(carbamoylamino)-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;hydrochloride
CID 141328022
2-amino-N-(2-methoxyphenyl)-6-(4-nitrophenyl)sulfanylbenzamide;sulfuric acid
CID 118387004
2-[(2-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835317
2-chloro-N-(2-methoxyphenyl)-3-nitropyridine-4-carboxamide
CID 64856454
N-(2-methoxyphenyl)-2-[(3-methylphenyl)methylsulfanyl]-5-phenylsulfanylpyrimidine-4-carboxamide
CID 26835258
N-(2-methoxyphenyl)-2-[6-(4-nitrophenyl)pyridazin-3-yl]sulfanylacetamide
CID 7672535
2-chloro-N-(2-methoxyphenyl)-5-nitropyrimidin-4-amine
CID 114043106
2-bromo-N-(2-methoxyphenyl)-5-nitrobenzamide
CID 1371919
N-(4-methoxyphenyl)-2-(4-nitrophenyl)sulfanylbenzamide
CID 2389976
N-[2-[hydroxy-(4-nitrophenyl)methyl]phenyl]-2-methoxybenzamide
CID 71595967
1-(2-chlorophenyl)-3-[2-(4-nitrophenyl)sulfanylphenyl]urea
CID 18431132

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide?
The IUPAC name of 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide (CID 134816594) is 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide.
What is the SMILES notation for 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide?
The canonical SMILES for 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide is COc1ccccc1NC(=O)c1nc(Cl)ncc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide?
The InChIKey is QFMXYVCZPMOSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O4S/c1-27-14-5-3-2-4-13(14)21-17(24)16-15(10-20-18(19)22-16)28-12-8-6-11(7-9-12)23(25)26/h2-10H,1H3,(H,21,24).
What are the key properties of 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide?
2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide has a molecular weight of 416.85 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyphenyl)-5-(4-nitrophenyl)sulfanylpyrimidine-4-carboxamide is sourced from PubChem (CID 134816594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).