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

C34H36ClF3N8O4S2 — CID 158065699

IUPAC6-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
SMILESCS(=O)(=O)c1ccc(CCNc2cc(Cl)nc(N)n2)cc1.Cc1c(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)cccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2S.C13H15ClN4O2S/c1-13-16(4-3-5-17(13)21(22,23)24)18-12-19(28-20(25)27-18)26-11-10-14-6-8-15(9-7-14)31(2,29)30;1-21(19,20)10-4-2-9(3-5-10)6-7-16-12-8-11(14)17-13(15)18-12/h3-9,12H,10-11H2,1-2H3,(H3,25,26,27,28);2-5,8H,6-7H2,1H3,(H3,15,16,17,18)
InChIKeyFLERYRBJJBZQIC-UHFFFAOYSA-N
MW777.30 g/mol
LogP5.88
Rot. Bonds11

About 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

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 (PubChem CID 158065699) has the molecular formula C34H36ClF3N8O4S2 and a molecular weight of 777.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158065699
Molecular FormulaC34H36ClF3N8O4S2
Molecular Weight777.30 g/mol
Exact Mass776.19
IUPAC Name6-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
SMILESCS(=O)(=O)c1ccc(CCNc2cc(Cl)nc(N)n2)cc1.Cc1c(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)cccc1C(F)(F)F
InChIInChI=1S/C21H21F3N4O2S.C13H15ClN4O2S/c1-13-16(4-3-5-17(13)21(22,23)24)18-12-19(28-20(25)27-18)26-11-10-14-6-8-15(9-7-14)31(2,29)30;1-21(19,20)10-4-2-9(3-5-10)6-7-16-12-8-11(14)17-13(15)18-12/h3-9,12H,10-11H2,1-2H3,(H3,25,26,27,28);2-5,8H,6-7H2,1H3,(H3,15,16,17,18)
InChIKeyFLERYRBJJBZQIC-UHFFFAOYSA-N
XLogP5.88
TPSA195.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500777.30
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

2,4-Diaminopyrimidine derivative, 7h
CID 11546904
5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-6-((3,4-dihydroisoquinolin-2(1H)-yl)methyl)pyrimidine-2,4-diamine
CID 44409946
5-(4-(4-(methylsulfonyl)benzylamino)phenyl)-N4-benzyl-6-ethylpyrimidine-2,4-diamine
CID 44409868
2-(4-methylsulfonylphenyl)-N-(1-phenylethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456545
N-[(3-methylphenyl)methyl]-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456798
N-[(2-methylphenyl)methyl]-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456799
2-(4-methylsulfonylphenyl)-N-(naphthalen-2-ylmethyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456643
2-(4-methylsulfonylphenyl)-N-[(4-propan-2-ylphenyl)methyl]-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456769
4-[2,4-diamino-8-(4-chlorophenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,4]diazepin-6-yl]-N-[2-[[4-(dimethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]amino]ethyl]benzenesulfonamide
CID 172915063
N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 58089369
4-[4-(4-Methylsulfonylphenyl)-6-piperazin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 58089376
N-methyl-4-[4-(4-methylsulfonylphenyl)-6-piperidin-1-yl-2-(trifluoromethyl)pyrimidin-5-yl]benzenesulfonamide
CID 58089424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CS(=O)(=O)c1ccc(CCNc2cc(Cl)nc(N)n2)cc1.Cc1c(-c2cc(NCCc3ccc(S(C)(=O)=O)cc3)nc(N)n2)cccc1C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is FLERYRBJJBZQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S.C13H15ClN4O2S/c1-13-16(4-3-5-17(13)21(22,23)24)18-12-19(28-20(25)27-18)26-11-10-14-6-8-15(9-7-14)31(2,29)30;1-21(19,20)10-4-2-9(3-5-10)6-7-16-12-8-11(14)17-13(15)18-12/h3-9,12H,10-11H2,1-2H3,(H3,25,26,27,28);2-5,8H,6-7H2,1H3,(H3,15,16,17,18).
What are the key properties of 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?
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 has a molecular weight of 777.30 g/mol, XLogP of 5.88, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158065699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).