1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile

C15H13ClN6O4S — CID 171532478

IUPAC1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile
SMILESCS(=O)(=O)c1nc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c(N2CC(C#N)C2)n1
InChIInChI=1S/C15H13ClN6O4S/c1-27(25,26)15-19-13(18-11-4-2-10(16)3-5-11)12(22(23)24)14(20-15)21-7-9(6-17)8-21/h2-5,9H,7-8H2,1H3,(H,18,19,20)
InChIKeyIGDXMEHJEDMBLK-UHFFFAOYSA-N
MW408.83 g/mol
LogP2.15
Rot. Bonds5

About 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile

1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile (PubChem CID 171532478) has the molecular formula C15H13ClN6O4S and a molecular weight of 408.83 g/mol. Its IUPAC name is 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile.

Molecular Properties

Compound Name1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile
PubChem CID171532478
Molecular FormulaC15H13ClN6O4S
Molecular Weight408.83 g/mol
Exact Mass408.04
IUPAC Name1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile
SMILESCS(=O)(=O)c1nc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c(N2CC(C#N)C2)n1
InChIInChI=1S/C15H13ClN6O4S/c1-27(25,26)15-19-13(18-11-4-2-10(16)3-5-11)12(22(23)24)14(20-15)21-7-9(6-17)8-21/h2-5,9H,7-8H2,1H3,(H,18,19,20)
InChIKeyIGDXMEHJEDMBLK-UHFFFAOYSA-N
XLogP2.15
TPSA142.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.83
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]-4-ethoxypiperidine-4-carboxamide
CID 171532494
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7523759
6-(azepan-1-yl)-N-(4-chlorophenyl)-5-nitropyrimidin-4-amine
CID 23489763
2-(azepan-1-yl)-4-N-(4-chlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 3784004
N-(4-chlorophenyl)-1-methyl-3,4-dinitropyrazol-5-amine
CID 125493917
1-[4-(4-chloroanilino)-6-(3-methoxy-3-methylazetidin-1-yl)-5-nitropyrimidin-2-yl]oxy-2-methylpropan-2-ol
CID 171532386
N-(4-chlorophenyl)-6-(2-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 23492114
3-[[4-amino-6-(4-chloroanilino)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7480450
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3292310
4-N-(4-chlorophenyl)-6-N-(4-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 22532829
2-N-[(4-chlorophenyl)methyl]-4-N-(4-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3429791
6-chloro-N-(4-chlorophenyl)-3-nitropyridin-2-amine
CID 43330290

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile?
The IUPAC name of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile (CID 171532478) is 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile.
What is the SMILES notation for 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile?
The canonical SMILES for 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile is CS(=O)(=O)c1nc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c(N2CC(C#N)C2)n1.
What is the InChIKey of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile?
The InChIKey is IGDXMEHJEDMBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN6O4S/c1-27(25,26)15-19-13(18-11-4-2-10(16)3-5-11)12(22(23)24)14(20-15)21-7-9(6-17)8-21/h2-5,9H,7-8H2,1H3,(H,18,19,20).
What are the key properties of 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile?
1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile has a molecular weight of 408.83 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-chloroanilino)-2-methylsulfonyl-5-nitropyrimidin-4-yl]azetidine-3-carbonitrile is sourced from PubChem (CID 171532478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).