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

C19H26N6O5S — CID 16719774

IUPAC4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C19H26N6O5S/c20-17-16(25-27)18(30-12-13-4-2-1-3-5-13)24-19(23-17)22-14-6-8-15(9-7-14)31(28,29)21-10-11-26/h6-9,13,21,26H,1-5,10-12H2,(H3,20,22,23,24)
InChIKeyBOCJDTQHHGUTIM-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.43
Rot. Bonds10

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

4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 16719774) has the molecular formula C19H26N6O5S and a molecular weight of 450.52 g/mol. Its IUPAC name is 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID16719774
Molecular FormulaC19H26N6O5S
Molecular Weight450.52 g/mol
Exact Mass450.17
IUPAC Name4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O
InChIInChI=1S/C19H26N6O5S/c20-17-16(25-27)18(30-12-13-4-2-1-3-5-13)24-19(23-17)22-14-6-8-15(9-7-14)31(28,29)21-10-11-26/h6-9,13,21,26H,1-5,10-12H2,(H3,20,22,23,24)
InChIKeyBOCJDTQHHGUTIM-UHFFFAOYSA-N
XLogP2.43
TPSA168.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide (CID 16719774) is 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide is Nc1nc(Nc2ccc(S(=O)(=O)NCCO)cc2)nc(OCC2CCCCC2)c1N=O.
What is the InChIKey of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is BOCJDTQHHGUTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O5S/c20-17-16(25-27)18(30-12-13-4-2-1-3-5-13)24-19(23-17)22-14-6-8-15(9-7-14)31(28,29)21-10-11-26/h6-9,13,21,26H,1-5,10-12H2,(H3,20,22,23,24).
What are the key properties of 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide?
4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 450.52 g/mol, XLogP of 2.43, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-6-(cyclohexylmethoxy)-5-nitrosopyrimidin-2-yl]amino]-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 16719774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).