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

C22H27N5OS — CID 118568219

IUPAC4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide
SMILESCc1cccc(-c2cc(NCCc3ccc(S(=O)N(C)C)cc3)nc(N)n2)c1C
InChIInChI=1S/C22H27N5OS/c1-15-6-5-7-19(16(15)2)20-14-21(26-22(23)25-20)24-13-12-17-8-10-18(11-9-17)29(28)27(3)4/h5-11,14H,12-13H2,1-4H3,(H3,23,24,25,26)
InChIKeyJVKZNAIBIDJZPG-UHFFFAOYSA-N
MW409.56 g/mol
LogP3.58
Rot. Bonds7

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

4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide (PubChem CID 118568219) has the molecular formula C22H27N5OS and a molecular weight of 409.56 g/mol. Its IUPAC name is 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide.

Molecular Properties

Compound Name4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide
PubChem CID118568219
Molecular FormulaC22H27N5OS
Molecular Weight409.56 g/mol
Exact Mass409.19
IUPAC Name4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide
SMILESCc1cccc(-c2cc(NCCc3ccc(S(=O)N(C)C)cc3)nc(N)n2)c1C
InChIInChI=1S/C22H27N5OS/c1-15-6-5-7-19(16(15)2)20-14-21(26-22(23)25-20)24-13-12-17-8-10-18(11-9-17)29(28)27(3)4/h5-11,14H,12-13H2,1-4H3,(H3,23,24,25,26)
InChIKeyJVKZNAIBIDJZPG-UHFFFAOYSA-N
XLogP3.58
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methanesulfonamide
CID 118559488
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
4-N-(2-amino-2-methylpropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 90189616
4-N-(2-aminopropyl)-6-(2,3-dimethylphenyl)pyrimidine-2,4-diamine
CID 142772228
ethyl 6-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethylamino]pyridine-3-carboxylate
CID 118559255
N-[3-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]propyl]-3-(dimethylamino)benzenesulfinimidic acid
CID 118568135
6-(2,3-dimethylphenyl)-4-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]pyrimidine-2,4-diamine
CID 90189739
6-(2,3-dimethylphenyl)-4-N-[3-(4-methylsulfonylphenyl)sulfonylpropyl]pyrimidine-2,4-diamine
CID 158404237
N-[amino-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]methyl]hydroxylamine
CID 118567910
6-(2,3-dimethylphenyl)-4-N-[3-(phenylsulfanylamino)propyl]pyrimidine-2,4-diamine
CID 155440732
5-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzene-1,2,3-triol
CID 118559241
1-[4-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]phenyl]-3-propan-2-ylurea
CID 118559510

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide?
The IUPAC name of 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide (CID 118568219) is 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide.
What is the SMILES notation for 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide?
The canonical SMILES for 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide is Cc1cccc(-c2cc(NCCc3ccc(S(=O)N(C)C)cc3)nc(N)n2)c1C.
What is the InChIKey of 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide?
The InChIKey is JVKZNAIBIDJZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5OS/c1-15-6-5-7-19(16(15)2)20-14-21(26-22(23)25-20)24-13-12-17-8-10-18(11-9-17)29(28)27(3)4/h5-11,14H,12-13H2,1-4H3,(H3,23,24,25,26).
What are the key properties of 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide?
4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide has a molecular weight of 409.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-amino-6-(2,3-dimethylphenyl)pyrimidin-4-yl]amino]ethyl]-N,N-dimethylbenzenesulfinamide is sourced from PubChem (CID 118568219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).