2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

C33H25ClF6N4O2S — CID 175769946

IUPAC2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccccc3C(F)(F)F)cc(-c3ccccc3C(F)(F)F)c2)ncc1Cl
InChIInChI=1S/C33H25ClF6N4O2S/c1-19(2)47(45,46)29-14-8-7-13-28(29)43-30-27(34)18-41-31(44-30)42-22-16-20(23-9-3-5-11-25(23)32(35,36)37)15-21(17-22)24-10-4-6-12-26(24)33(38,39)40/h3-19H,1-2H3,(H2,41,42,43,44)
InChIKeyLGNKGJGRUMZJMQ-UHFFFAOYSA-N
MW691.10 g/mol
LogP10.17
Rot. Bonds8

About 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine

2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (PubChem CID 175769946) has the molecular formula C33H25ClF6N4O2S and a molecular weight of 691.10 g/mol. Its IUPAC name is 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
PubChem CID175769946
Molecular FormulaC33H25ClF6N4O2S
Molecular Weight691.10 g/mol
Exact Mass690.13
IUPAC Name2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine
SMILESCC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccccc3C(F)(F)F)cc(-c3ccccc3C(F)(F)F)c2)ncc1Cl
InChIInChI=1S/C33H25ClF6N4O2S/c1-19(2)47(45,46)29-14-8-7-13-28(29)43-30-27(34)18-41-31(44-30)42-22-16-20(23-9-3-5-11-25(23)32(35,36)37)15-21(17-22)24-10-4-6-12-26(24)33(38,39)40/h3-19H,1-2H3,(H2,41,42,43,44)
InChIKeyLGNKGJGRUMZJMQ-UHFFFAOYSA-N
XLogP10.17
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.10
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine (CID 175769946) is 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2cc(-c3ccccc3C(F)(F)F)cc(-c3ccccc3C(F)(F)F)c2)ncc1Cl.
What is the InChIKey of 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
The InChIKey is LGNKGJGRUMZJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClF6N4O2S/c1-19(2)47(45,46)29-14-8-7-13-28(29)43-30-27(34)18-41-31(44-30)42-22-16-20(23-9-3-5-11-25(23)32(35,36)37)15-21(17-22)24-10-4-6-12-26(24)33(38,39)40/h3-19H,1-2H3,(H2,41,42,43,44).
What are the key properties of 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine?
2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine has a molecular weight of 691.10 g/mol, XLogP of 10.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3,5-bis[2-(trifluoromethyl)phenyl]phenyl]-5-chloro-4-N-(2-propan-2-ylsulfonylphenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 175769946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).