4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine

C31H30Cl3N7O2S — CID 159137483

IUPAC4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C.Nc1nc(Cl)cc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C21H24N4O2S.C10H6Cl3N3/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)28(3,26)27;11-6-3-1-2-5(9(6)13)7-4-8(12)16-10(14)15-7/h4-10,13H,11-12H2,1-3H3,(H3,22,23,24,25);1-4H,(H2,14,15,16)
InChIKeyKHRGUPMRQGZDQV-UHFFFAOYSA-N
MW671.05 g/mol
LogP7.09
Rot. Bonds7

About 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine

4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 159137483) has the molecular formula C31H30Cl3N7O2S and a molecular weight of 671.05 g/mol. Its IUPAC name is 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID159137483
Molecular FormulaC31H30Cl3N7O2S
Molecular Weight671.05 g/mol
Exact Mass669.12
IUPAC Name4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
SMILESCc1cccc(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C.Nc1nc(Cl)cc(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C21H24N4O2S.C10H6Cl3N3/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)28(3,26)27;11-6-3-1-2-5(9(6)13)7-4-8(12)16-10(14)15-7/h4-10,13H,11-12H2,1-3H3,(H3,22,23,24,25);1-4H,(H2,14,15,16)
InChIKeyKHRGUPMRQGZDQV-UHFFFAOYSA-N
XLogP7.09
TPSA149.77 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.05
LogP ≤ 57.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,4-Diaminopyrimidine derivative, 12a
CID 11430392
4-(2-{[2-Amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide
CID 90190147
(1R)-N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 51037447
N'-[6-[3-chloro-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1-(4-methylsulfonylphenyl)ethane-1,2-diamine
CID 75603205
6-(4-fluoro-2,3-dimethylphenyl)-4-N-[2-(4-methanesulfonylphenyl)ethyl]pyrimidine-2,4-diamine
CID 90189324
N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-3-fluorobenzenesulfonamide
CID 118559290
4-[2-[[2-Amino-6-(5-chloro-2-fluoro-3-methylphenyl)pyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 118559437
6-(3-chloro-2-methylphenyl)-4-N-[2-(3-fluoro-4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine
CID 118559791
6-chloro-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine;4-N-[2-(4-methylsulfonylphenyl)ethyl]-6-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 158065699
N-[2-[[2-amino-6-(3-chloro-2-methylphenyl)pyrimidin-4-yl]amino]ethyl]-N-fluorobenzenesulfonamide
CID 175308490
4-[2-[3-[2-[2,6-Diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl]phenyl]ethyl]benzenesulfonyl fluoride
CID 420855
4-[(3-{2-[2,6-Diamino-5-(3,4-dichlorophenyl)pyrimidin-4-yl]ethyl}piperidin-1-yl)methyl]benzene-1-sulfonyl fluoride
CID 54601469

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine (CID 159137483) is 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine is Cc1cccc(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)c1C.Nc1nc(Cl)cc(-c2cccc(Cl)c2Cl)n1.
What is the InChIKey of 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is KHRGUPMRQGZDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S.C10H6Cl3N3/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)28(3,26)27;11-6-3-1-2-5(9(6)13)7-4-8(12)16-10(14)15-7/h4-10,13H,11-12H2,1-3H3,(H3,22,23,24,25);1-4H,(H2,14,15,16).
What are the key properties of 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine?
4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 671.05 g/mol, XLogP of 7.09, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(2,3-dichlorophenyl)pyrimidin-2-amine;6-(2,3-dimethylphenyl)-4-N-[2-(4-methylsulfonylphenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 159137483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).