4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide

C17H22N6O4S — CID 5329603

IUPAC4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22)
InChIKeyIRBHAVXRXYJMRS-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.81
Rot. Bonds7

About 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 5329603) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID5329603
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC Name4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22)
InChIKeyIRBHAVXRXYJMRS-UHFFFAOYSA-N
XLogP2.81
TPSA162.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]phenol
CID 16719683
4-[[5-cyano-4-(cyclopentylmethoxy)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090124
N-[4-(1-chloroethenylsulfonyl)phenyl]-6-(cyclohexylmethoxy)-7H-purin-2-amine
CID 73297270
6-(cyclohexylmethoxy)-N-[4-(2-pyrrolidin-1-ylethylsulfonyl)phenyl]-7H-purin-2-amine
CID 11656011
6-(cyclohexylmethoxy)-N-(4-fluorophenyl)-7H-purin-2-amine
CID 5329558
5-nitroso-2-N-phenylpyrimidine-2,4,6-triamine
CID 46705553
4-[[5-cyano-4-(2-hydroxycyclopentyl)oxypyrimidin-2-yl]amino]benzenesulfonamide
CID 171582037
4-[[4-[(1R,2S)-2-hydroxycycloheptyl]oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090143
4-[[4-(2-hydroxycycloheptyl)oxy-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 167090127
S-[4-[[4-(cyclohexylmethoxy)-1H-pyrazolo[5,4-d]pyrimidin-6-yl]amino]phenyl]thiohydroxylamine
CID 143651391
4-[[4-(cyclohexylamino)-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 142188527
4-[[5-bromo-4-[[(2R)-1-cyclohexyl-3-hydroxypropan-2-yl]amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 58891126

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide (CID 5329603) is 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc(OCC2CCCCC2)c1N=O.
What is the InChIKey of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is IRBHAVXRXYJMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O4S/c18-15-14(23-24)16(27-10-11-4-2-1-3-5-11)22-17(21-15)20-12-6-8-13(9-7-12)28(19,25)26/h6-9,11H,1-5,10H2,(H2,19,25,26)(H3,18,20,21,22).
What are the key properties of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 406.47 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 5329603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).