N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide

C21H25N5O2S — CID 118559488

IUPACN-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCc1cccc(-c2cc(NCCc3ccc(NS(C)(=O)=O)cc3)nc(N)n2)c1C
InChIInChI=1S/C21H25N5O2S/c1-14-5-4-6-18(15(14)2)19-13-20(25-21(22)24-19)23-12-11-16-7-9-17(10-8-16)26-29(3,27)28/h4-10,13,26H,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyHOBVVVMNFBLQHO-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.37
Rot. Bonds7

About N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide

N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide (PubChem CID 118559488) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
PubChem CID118559488
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
SMILESCc1cccc(-c2cc(NCCc3ccc(NS(C)(=O)=O)cc3)nc(N)n2)c1C
InChIInChI=1S/C21H25N5O2S/c1-14-5-4-6-18(15(14)2)19-13-20(25-21(22)24-19)23-12-11-16-7-9-17(10-8-16)26-29(3,27)28/h4-10,13,26H,11-12H2,1-3H3,(H3,22,23,24,25)
InChIKeyHOBVVVMNFBLQHO-UHFFFAOYSA-N
XLogP3.37
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide
CID 118568219
4-chloro-6-(2,3-dimethylphenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-(2-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 157409600
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
N'-amino-4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]benzenecarboximidamide
CID 130219168
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
CID 118559510
4-[2-[[2-amino-6-(3,5-dichloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559221
2,2-dimethylpropyl N-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]carbamate
CID 118559536
6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
CID 155440732
N-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-5-chloro-1,3-dimethylpyrazole-4-sulfonamide
CID 90189505
4-[3-[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]propyl]benzenesulfonamide
CID 157050203

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide (CID 118559488) is N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide is Cc1cccc(-c2cc(NCCc3ccc(NS(C)(=O)=O)cc3)nc(N)n2)c1C.
What is the InChIKey of N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
The InChIKey is HOBVVVMNFBLQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-5-4-6-18(15(14)2)19-13-20(25-21(22)24-19)23-12-11-16-7-9-17(10-8-16)26-29(3,27)28/h4-10,13,26H,11-12H2,1-3H3,(H3,22,23,24,25).
What are the key properties of N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide?
N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide has a molecular weight of 411.53 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide is sourced from PubChem (CID 118559488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).