N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide

C19H25N7O3S — CID 59718952

IUPACN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCO)C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C19H25N7O3S/c1-30(28,29)25(12-13-27)15-8-6-14(7-9-15)21-19-20-11-10-18(22-19)26-17-5-3-2-4-16(17)23-24-26/h2-5,10-11,14-15,27H,6-9,12-13H2,1H3,(H,20,21,22)
InChIKeyQUUJTARPGYAGIN-UHFFFAOYSA-N
MW431.52 g/mol
LogP1.19
Rot. Bonds7

About N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide (PubChem CID 59718952) has the molecular formula C19H25N7O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
PubChem CID59718952
Molecular FormulaC19H25N7O3S
Molecular Weight431.52 g/mol
Exact Mass431.17
IUPAC NameN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCO)C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1
InChIInChI=1S/C19H25N7O3S/c1-30(28,29)25(12-13-27)15-8-6-14(7-9-15)21-19-20-11-10-18(22-19)26-17-5-3-2-4-16(17)23-24-26/h2-5,10-11,14-15,27H,6-9,12-13H2,1H3,(H,20,21,22)
InChIKeyQUUJTARPGYAGIN-UHFFFAOYSA-N
XLogP1.19
TPSA126.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
CID 24823662
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
CID 24823664
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]benzotriazole
CID 59718933
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 59718950
4-[[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methyl]morpholine-3,5-dione
CID 66696890
4-(benzotriazol-1-yl)-N-[4-(morpholin-4-ylmethyl)cyclohexyl]pyrimidin-2-amine
CID 66696899
N-(4-aminocyclohexyl)-2-(methylamino)acetamide;N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-methoxyacetamide;deuterium monohydride;1-(2-methylsulfonylpyrimidin-4-yl)benzotriazole
CID 159438353
(1S)-2-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 68872202
4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
CID 89276651
4-(benzotriazol-1-yl)-N-(2-methylpropyl)pyrimidin-2-amine
CID 59718934
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]indazole
CID 59743387

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide?
The IUPAC name of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide (CID 59718952) is N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide.
What is the SMILES notation for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide?
The canonical SMILES for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide is CS(=O)(=O)N(CCO)C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1.
What is the InChIKey of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide?
The InChIKey is QUUJTARPGYAGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O3S/c1-30(28,29)25(12-13-27)15-8-6-14(7-9-15)21-19-20-11-10-18(22-19)26-17-5-3-2-4-16(17)23-24-26/h2-5,10-11,14-15,27H,6-9,12-13H2,1H3,(H,20,21,22).
What are the key properties of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide?
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide has a molecular weight of 431.52 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide is sourced from PubChem (CID 59718952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).