2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile

C12H10N6O4S — CID 169398586

IUPAC2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2nc(N)nc(N)c2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N6O4S/c1-23(21,22)6-2-3-7(9(4-6)18(19)20)10-8(5-13)11(14)17-12(15)16-10/h2-4H,1H3,(H4,14,15,16,17)
InChIKeyLVAXZAFPDVCYJB-UHFFFAOYSA-N
MW334.32 g/mol
LogP0.49
Rot. Bonds3

About 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile (PubChem CID 169398586) has the molecular formula C12H10N6O4S and a molecular weight of 334.32 g/mol. Its IUPAC name is 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
PubChem CID169398586
Molecular FormulaC12H10N6O4S
Molecular Weight334.32 g/mol
Exact Mass334.05
IUPAC Name2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile
SMILESCS(=O)(=O)c1ccc(-c2nc(N)nc(N)c2C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H10N6O4S/c1-23(21,22)6-2-3-7(9(4-6)18(19)20)10-8(5-13)11(14)17-12(15)16-10/h2-4H,1H3,(H4,14,15,16,17)
InChIKeyLVAXZAFPDVCYJB-UHFFFAOYSA-N
XLogP0.49
TPSA178.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 50.49
H-Bond Donors ≤ 52
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

2,4-diamino-6-(2-hydroxy-4-methyl-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396938
2,4-diamino-6-(4-iodo-3-nitrophenyl)pyrimidine-5-carbonitrile
CID 169398783
2-(2,6-diamino-5-cyanopyrimidin-4-yl)-5-nitrobenzoic acid
CID 169396969
2,4-diamino-6-(4-methoxy-2-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169397066
3-(4-methylsulfonyl-2-nitrophenyl)aniline
CID 175686611
4-methylsulfonyl-2-nitrobenzonitrile
CID 19837513
2,4-diamino-6-(2,3-dimethoxy-6-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396946
2,4-diamino-6-[2-(2,4-dinitrophenoxy)phenyl]pyrimidine-5-carbonitrile
CID 169398114
2,4-diamino-6-(3,4-dihydroxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396038
2,4-diamino-6-(2-hydroxy-3-methoxy-5-nitrophenyl)pyrimidine-5-carbonitrile
CID 169396294
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695
2,4-diamino-6-(2,4-dihydroxyphenyl)pyrimidine-5-carbonitrile
CID 169395987

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile (CID 169398586) is 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile is CS(=O)(=O)c1ccc(-c2nc(N)nc(N)c2C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile?
The InChIKey is LVAXZAFPDVCYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N6O4S/c1-23(21,22)6-2-3-7(9(4-6)18(19)20)10-8(5-13)11(14)17-12(15)16-10/h2-4H,1H3,(H4,14,15,16,17).
What are the key properties of 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile has a molecular weight of 334.32 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(4-methylsulfonyl-2-nitrophenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).