N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine

C11H10N4O4S — CID 141150200

IUPACN-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O4S/c1-20(18,19)9-4-2-8(3-5-9)14-11-10(15(16)17)6-12-7-13-11/h2-7H,1H3,(H,12,13,14)
InChIKeyOWYKYJPIRHKBCS-UHFFFAOYSA-N
MW294.29 g/mol
LogP1.53
Rot. Bonds4

About N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine

N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine (PubChem CID 141150200) has the molecular formula C11H10N4O4S and a molecular weight of 294.29 g/mol. Its IUPAC name is N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
PubChem CID141150200
Molecular FormulaC11H10N4O4S
Molecular Weight294.29 g/mol
Exact Mass294.04
IUPAC NameN-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
SMILESCS(=O)(=O)c1ccc(Nc2ncncc2[N+](=O)[O-])cc1
InChIInChI=1S/C11H10N4O4S/c1-20(18,19)9-4-2-8(3-5-9)14-11-10(15(16)17)6-12-7-13-11/h2-7H,1H3,(H,12,13,14)
InChIKeyOWYKYJPIRHKBCS-UHFFFAOYSA-N
XLogP1.53
TPSA115.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.29
LogP ≤ 51.53
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-(4-methylsulfonylphenyl)-3-nitropyridin-4-amine
CID 118027362
6-chloro-4-N-(4-methylsulfonylphenyl)pyrimidine-4,5-diamine
CID 55144269
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
4-N-(5-methyl-3-nitro-2-pyridinyl)benzene-1,4-diamine
CID 66279805
N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709311
4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine
CID 19709102
5-bromo-N-(4-bromophenyl)-3-nitropyridin-2-amine
CID 63462190
N-(4-tert-butylphenyl)-3,5-dinitropyridin-2-amine
CID 87349158
2-methyl-4-N-(4-methylsulfonylphenyl)-1H-imidazole-4,5-diamine
CID 55012185
N-[2-[[2-(4-chloroanilino)-5-nitropyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 21077528
N-(4-methylsulfonylphenyl)-5-nitro-6-[1-(pyridin-3-ylmethyl)piperidin-4-yl]oxypyrimidin-4-amine
CID 11386161
N-[(4-methylsulfonylphenyl)methyl]-3-nitropyridin-2-amine
CID 60502817

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
The IUPAC name of N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine (CID 141150200) is N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
The canonical SMILES for N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine is CS(=O)(=O)c1ccc(Nc2ncncc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
The InChIKey is OWYKYJPIRHKBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O4S/c1-20(18,19)9-4-2-8(3-5-9)14-11-10(15(16)17)6-12-7-13-11/h2-7H,1H3,(H,12,13,14).
What are the key properties of N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine?
N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine has a molecular weight of 294.29 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 141150200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).