5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine

C18H13F4N3O2S — CID 90312877

IUPAC5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H13F4N3O2S/c1-28(26,27)16-7-12(18(20,21)22)3-5-14(16)10-2-4-13(15(19)6-10)11-8-24-17(23)25-9-11/h2-9H,1H3,(H2,23,24,25)
InChIKeyBUDBRTYYMNEWIM-UHFFFAOYSA-N
MW411.38 g/mol
LogP3.95
Rot. Bonds3

About 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine

5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine (PubChem CID 90312877) has the molecular formula C18H13F4N3O2S and a molecular weight of 411.38 g/mol. Its IUPAC name is 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine
PubChem CID90312877
Molecular FormulaC18H13F4N3O2S
Molecular Weight411.38 g/mol
Exact Mass411.07
IUPAC Name5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine
SMILESCS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1
InChIInChI=1S/C18H13F4N3O2S/c1-28(26,27)16-7-12(18(20,21)22)3-5-14(16)10-2-4-13(15(19)6-10)11-8-24-17(23)25-9-11/h2-9H,1H3,(H2,23,24,25)
InChIKeyBUDBRTYYMNEWIM-UHFFFAOYSA-N
XLogP3.95
TPSA85.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
The IUPAC name of 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine (CID 90312877) is 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine is CS(=O)(=O)c1cc(C(F)(F)F)ccc1-c1ccc(-c2cnc(N)nc2)c(F)c1.
What is the InChIKey of 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
The InChIKey is BUDBRTYYMNEWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2S/c1-28(26,27)16-7-12(18(20,21)22)3-5-14(16)10-2-4-13(15(19)6-10)11-8-24-17(23)25-9-11/h2-9H,1H3,(H2,23,24,25).
What are the key properties of 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine?
5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine has a molecular weight of 411.38 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 90312877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).