3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide

C15H21N5O2S — CID 66647791

IUPAC3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide
SMILESCc1cnc(N)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H21N5O2S/c1-10-9-17-14(16)19-13(10)18-11-6-5-7-12(8-11)23(21,22)20-15(2,3)4/h5-9,20H,1-4H3,(H3,16,17,18,19)
InChIKeyFNVOEHBTXAFODP-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.19
Rot. Bonds4

About 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide

3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide (PubChem CID 66647791) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide
PubChem CID66647791
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide
SMILESCc1cnc(N)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C15H21N5O2S/c1-10-9-17-14(16)19-13(10)18-11-6-5-7-12(8-11)23(21,22)20-15(2,3)4/h5-9,20H,1-4H3,(H3,16,17,18,19)
InChIKeyFNVOEHBTXAFODP-UHFFFAOYSA-N
XLogP2.19
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 58412722
N-tert-butyl-3-[[5-methyl-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;methane
CID 158970166
N-tert-butyl-3-[[5-methyl-2-(4-piperidin-4-yloxyanilino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722339
N-tert-butyl-3-[[5-methyl-2-[4-[(4-oxidomorpholin-4-ium-4-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 16722835
N-tert-butyl-3-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]benzenesulfonamide
CID 167442568
N-tert-butyl-3-[[5-methyl-2-[4-(2-pyrrolidin-1-ylethoxy)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;molecular hydrogen
CID 163298223
N-tert-butyl-5-[(2,5-dimethylpyrimidin-4-yl)amino]-2-methylbenzenesulfonamide
CID 145296716
N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 44815909
1-[3-[4-[[4-[3-(tert-butylsulfamoyl)anilino]-5-methylpyrimidin-2-yl]amino]phenoxy]propyl]-3-methylurea
CID 142534830
2-amino-N-tert-butylpyrimidine-5-sulfonamide
CID 62148276
3-[(2-amino-5-methylpyrimidin-4-yl)amino]benzonitrile
CID 80760475
N-methyl-3-[[5-methyl-2-(propan-2-ylamino)pyrimidin-4-yl]amino]benzenesulfonamide
CID 91531044

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide?
The IUPAC name of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide (CID 66647791) is 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide.
What is the SMILES notation for 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide?
The canonical SMILES for 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide is Cc1cnc(N)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide?
The InChIKey is FNVOEHBTXAFODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-10-9-17-14(16)19-13(10)18-11-6-5-7-12(8-11)23(21,22)20-15(2,3)4/h5-9,20H,1-4H3,(H3,16,17,18,19).
What are the key properties of 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide?
3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide has a molecular weight of 335.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-5-methylpyrimidin-4-yl)amino]-N-tert-butylbenzenesulfonamide is sourced from PubChem (CID 66647791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).