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

C18H23N7O2S — CID 24823662

IUPACN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCN(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)S(C)(=O)=O
InChIInChI=1S/C18H23N7O2S/c1-24(28(2,26)27)14-9-7-13(8-10-14)20-18-19-12-11-17(21-18)25-16-6-4-3-5-15(16)22-23-25/h3-6,11-14H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyBSELCVNDTDLSKJ-UHFFFAOYSA-N
MW401.50 g/mol
LogP1.83
Rot. Bonds5

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

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide (PubChem CID 24823662) has the molecular formula C18H23N7O2S and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
PubChem CID24823662
Molecular FormulaC18H23N7O2S
Molecular Weight401.50 g/mol
Exact Mass401.16
IUPAC NameN-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide
SMILESCN(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)S(C)(=O)=O
InChIInChI=1S/C18H23N7O2S/c1-24(28(2,26)27)14-9-7-13(8-10-14)20-18-19-12-11-17(21-18)25-16-6-4-3-5-15(16)22-23-25/h3-6,11-14H,7-10H2,1-2H3,(H,19,20,21)
InChIKeyBSELCVNDTDLSKJ-UHFFFAOYSA-N
XLogP1.83
TPSA105.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-(2-hydroxyethyl)methanesulfonamide
CID 59718952
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]benzotriazole
CID 59718933
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]methanesulfonamide;methanesulfonic acid
CID 24823664
4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-one
CID 59718950
2-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 68925962
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
(1S)-2-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexan-1-ol
CID 68872202
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
4-methoxy-1-[2-[[4-[methyl(methylsulfonyl)amino]cyclohexyl]amino]pyrimidin-4-yl]indole-3-carboxylic acid
CID 69309360
1-[2-[[4-(dimethylsulfamoylamino)cyclohexyl]amino]pyrimidin-4-yl]indazole
CID 59743387
4-(benzotriazol-1-yl)-N-[(1S,2R)-2-(ethylperoxymethyl)cyclohexyl]pyrimidin-2-amine
CID 89276651

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide (CID 24823662) is N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide is CN(C1CCC(Nc2nccc(-n3nnc4ccccc43)n2)CC1)S(C)(=O)=O.
What is the InChIKey of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
The InChIKey is BSELCVNDTDLSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2S/c1-24(28(2,26)27)14-9-7-13(8-10-14)20-18-19-12-11-17(21-18)25-16-6-4-3-5-15(16)22-23-25/h3-6,11-14H,7-10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide?
N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide has a molecular weight of 401.50 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(benzotriazol-1-yl)pyrimidin-2-yl]amino]cyclohexyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 24823662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).