4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine

C13H11N7O4S — CID 19709102

IUPAC4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine
SMILESCS(=O)(=O)c1ncc2ncnc(Nc3ccc(N)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C13H11N7O4S/c1-25(23,24)13-15-5-9-11(19-13)12(17-6-16-9)18-7-2-3-8(14)10(4-7)20(21)22/h2-6H,14H2,1H3,(H,16,17,18)
InChIKeyHQPJLGMEJBHZJR-UHFFFAOYSA-N
MW361.34 g/mol
LogP1.06
Rot. Bonds4

About 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine

4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine (PubChem CID 19709102) has the molecular formula C13H11N7O4S and a molecular weight of 361.34 g/mol. Its IUPAC name is 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine
PubChem CID19709102
Molecular FormulaC13H11N7O4S
Molecular Weight361.34 g/mol
Exact Mass361.06
IUPAC Name4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine
SMILESCS(=O)(=O)c1ncc2ncnc(Nc3ccc(N)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C13H11N7O4S/c1-25(23,24)13-15-5-9-11(19-13)12(17-6-16-9)18-7-2-3-8(14)10(4-7)20(21)22/h2-6H,14H2,1H3,(H,16,17,18)
InChIKeyHQPJLGMEJBHZJR-UHFFFAOYSA-N
XLogP1.06
TPSA166.89 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.34
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709311
N-(3-fluorophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709302
N-[3-methyl-4-[(1-methylbenzimidazol-5-yl)methyl]phenyl]-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
CID 169133534
N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 141150200
2-nitro-4-N-phenylbenzene-1,4-diamine
CID 20831862
6-N-(2-morpholin-4-ylethyl)-4-N-(3-nitrophenyl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709275
N-(4-amino-3-nitrophenyl)-4-methoxybenzenesulfonamide
CID 27993402
N-(4-fluoro-3-nitrophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 10337538
5-bromo-N-(4-methyl-3-nitrophenyl)pyrimidin-4-amine
CID 66342408
4-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 114043882
4-[methyl-[4-(3-nitroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexan-1-ol
CID 19709287
N-(4-bromo-3-methylphenyl)-6-hydrazinyl-5-nitropyrimidin-4-amine
CID 80920273

Frequently Asked Questions

What is the IUPAC name of 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine?
The IUPAC name of 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine (CID 19709102) is 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine.
What is the SMILES notation for 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine?
The canonical SMILES for 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine is CS(=O)(=O)c1ncc2ncnc(Nc3ccc(N)c([N+](=O)[O-])c3)c2n1.
What is the InChIKey of 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine?
The InChIKey is HQPJLGMEJBHZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O4S/c1-25(23,24)13-15-5-9-11(19-13)12(17-6-16-9)18-7-2-3-8(14)10(4-7)20(21)22/h2-6H,14H2,1H3,(H,16,17,18).
What are the key properties of 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine?
4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine has a molecular weight of 361.34 g/mol, XLogP of 1.06, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine is sourced from PubChem (CID 19709102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).