4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

C40H34ClF6N7O7S2 — CID 159048591

IUPAC4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.CS(=O)(=O)c1cccc(-c2cc(N3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H21F3N4O4S.C18H13ClF3N3O3S/c1-34(30,31)18-4-2-3-15(13-18)19-14-20(29-9-11-32-12-10-29)28-21(27-19)26-16-5-7-17(8-6-16)33-22(23,24)25;1-29(26,27)14-4-2-3-11(9-14)15-10-16(19)25-17(24-15)23-12-5-7-13(8-6-12)28-18(20,21)22/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);2-10H,1H3,(H,23,24,25)
InChIKeyJWYXKNCSENDIBJ-UHFFFAOYSA-N
MW938.33 g/mol
LogP8.87
Rot. Bonds11

About 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine

4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 159048591) has the molecular formula C40H34ClF6N7O7S2 and a molecular weight of 938.33 g/mol. Its IUPAC name is 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID159048591
Molecular FormulaC40H34ClF6N7O7S2
Molecular Weight938.33 g/mol
Exact Mass937.16
IUPAC Name4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cccc(-c2cc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.CS(=O)(=O)c1cccc(-c2cc(N3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1
InChIInChI=1S/C22H21F3N4O4S.C18H13ClF3N3O3S/c1-34(30,31)18-4-2-3-15(13-18)19-14-20(29-9-11-32-12-10-29)28-21(27-19)26-16-5-7-17(8-6-16)33-22(23,24)25;1-29(26,27)14-4-2-3-11(9-14)15-10-16(19)25-17(24-15)23-12-5-7-13(8-6-12)28-18(20,21)22/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);2-10H,1H3,(H,23,24,25)
InChIKeyJWYXKNCSENDIBJ-UHFFFAOYSA-N
XLogP8.87
TPSA174.83 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500938.33
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine with MolForge

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Related Compounds

[6'-(3-Methanesulfonylphenyl)-3,4,5,6-tetrahydro-2h-[1,4']bipyridinyl-2'-yl]-(4-trifluoromethoxyphenyl)-amine
CID 11554963
2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-4-amine
CID 11576833
[6-(3-Methanesulfonyl-phenyl)-4-morpholin-4-yl-pyridin-2-yl]-(4-trifluoromethoxy-phenyl)-amine
CID 11698872
phenyl N-[4-[4-[1-(3-chloro-4-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamate
CID 57547237
[4-(3-Methanesulfonyl-phenyl)-6-morpholin-4-yl-pyrimidin-2-yl]-(4-trifluoromethoxy-phenyl)-amine
CID 58626073
[4-Chloro-6-(3-methanesulfonyl-phenyl)-pyrimidin-2-yl]-(4-trifluoromethoxy-phenyl)-amine
CID 58626111
6-(3-morpholin-4-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 59983024
5-methyl-6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propan-2-ylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 87520871
5-methyl-6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine;6-(4-propylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-4-amine
CID 87520875
2-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-(2,3,5-trifluoro-4-methoxyphenyl)pyridin-4-amine
CID 87607135
6-(3-methylsulfinylphenyl)-4-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 143206350
6-(3-methylsulfanylphenyl)-4-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 143206356

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine (CID 159048591) is 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is CS(=O)(=O)c1cccc(-c2cc(Cl)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.CS(=O)(=O)c1cccc(-c2cc(N3CCOCC3)nc(Nc3ccc(OC(F)(F)F)cc3)n2)c1.
What is the InChIKey of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is JWYXKNCSENDIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O4S.C18H13ClF3N3O3S/c1-34(30,31)18-4-2-3-15(13-18)19-14-20(29-9-11-32-12-10-29)28-21(27-19)26-16-5-7-17(8-6-16)33-22(23,24)25;1-29(26,27)14-4-2-3-11(9-14)15-10-16(19)25-17(24-15)23-12-5-7-13(8-6-12)28-18(20,21)22/h2-8,13-14H,9-12H2,1H3,(H,26,27,28);2-10H,1H3,(H,23,24,25).
What are the key properties of 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine?
4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 938.33 g/mol, XLogP of 8.87, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(3-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine;4-(3-methylsulfonylphenyl)-6-morpholin-4-yl-N-[4-(trifluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 159048591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).