N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine

C13H9ClN6O4S — CID 19709311

IUPACN-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ncc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C13H9ClN6O4S/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,1H3,(H,16,17,18)
InChIKeyBXWXZPAGAXIXEE-UHFFFAOYSA-N
MW380.77 g/mol
LogP2.13
Rot. Bonds4

About N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine

N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 19709311) has the molecular formula C13H9ClN6O4S and a molecular weight of 380.77 g/mol. Its IUPAC name is N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
PubChem CID19709311
Molecular FormulaC13H9ClN6O4S
Molecular Weight380.77 g/mol
Exact Mass380.01
IUPAC NameN-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine
SMILESCS(=O)(=O)c1ncc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C13H9ClN6O4S/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,1H3,(H,16,17,18)
InChIKeyBXWXZPAGAXIXEE-UHFFFAOYSA-N
XLogP2.13
TPSA140.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.77
LogP ≤ 52.13
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

4-N-(6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-yl)-2-nitrobenzene-1,4-diamine
CID 19709102
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-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-4-methylbenzenesulfonamide
CID 3821477
4-chloro-N'-[6-(3,4-dimethylanilino)-5-nitropyrimidin-4-yl]-3-nitrobenzohydrazide
CID 23484906
4-N-(3,4-dichlorophenyl)-6-N-prop-2-ynylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 19709364
7-chloro-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;hydrochloride
CID 23373693
N-(4-methylsulfonylphenyl)-5-nitropyrimidin-4-amine
CID 141150200
N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
4-N-tert-butyl-6-N-(3,4-dichlorophenyl)-5-nitropyrimidine-4,6-diamine
CID 23478645
6-chloro-7-nitro-N-phenylquinazolin-4-amine
CID 141449304
N-[3-(4-chloro-3-nitroanilino)quinoxalin-2-yl]-2,5-dimethylbenzenesulfonamide
CID 3389592

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine (CID 19709311) is N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is CS(=O)(=O)c1ncc2ncnc(Nc3ccc(Cl)c([N+](=O)[O-])c3)c2n1.
What is the InChIKey of N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is BXWXZPAGAXIXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN6O4S/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,1H3,(H,16,17,18).
What are the key properties of N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine?
N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 380.77 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-nitrophenyl)-6-methylsulfonylpyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 19709311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).