N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

C15H15ClN4O4S — CID 137309139

IUPACN-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN4O4S/c1-8-10(14(22)19-15(17-8)25-2)4-6-13(21)18-9-3-5-11(16)12(7-9)20(23)24/h3,5,7H,4,6H2,1-2H3,(H,18,21)(H,17,19,22)
InChIKeyFWQRQNWXXJFKJZ-UHFFFAOYSA-N
MW382.83 g/mol
LogP2.93
Rot. Bonds6

About N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide

N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (PubChem CID 137309139) has the molecular formula C15H15ClN4O4S and a molecular weight of 382.83 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
PubChem CID137309139
Molecular FormulaC15H15ClN4O4S
Molecular Weight382.83 g/mol
Exact Mass382.05
IUPAC NameN-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1
InChIInChI=1S/C15H15ClN4O4S/c1-8-10(14(22)19-15(17-8)25-2)4-6-13(21)18-9-3-5-11(16)12(7-9)20(23)24/h3,5,7H,4,6H2,1-2H3,(H,18,21)(H,17,19,22)
InChIKeyFWQRQNWXXJFKJZ-UHFFFAOYSA-N
XLogP2.93
TPSA117.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.83
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
N-(3-acetylphenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135667493
N-(3-bromophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137296529
N-(4-bromo-2-chlorophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137288214
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanamide
CID 166298523
N-(3-chloro-4-methylphenyl)-3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135898089
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137309458
N-(6-chloro-1,3-benzothiazol-2-yl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 154759871
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-(5-methyl-2-pyridinyl)propanamide
CID 137284829
N-[2-(3-chlorophenyl)ethyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135885372
N,N'-bis(4-chloro-3-nitrophenyl)decanediamide
CID 17080083

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide (CID 137309139) is N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)c(=O)[nH]1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
The InChIKey is FWQRQNWXXJFKJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O4S/c1-8-10(14(22)19-15(17-8)25-2)4-6-13(21)18-9-3-5-11(16)12(7-9)20(23)24/h3,5,7H,4,6H2,1-2H3,(H,18,21)(H,17,19,22).
What are the key properties of N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide?
N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide has a molecular weight of 382.83 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide is sourced from PubChem (CID 137309139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).