N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

C18H13F4N3O2S — CID 45267770

IUPACN-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H13F4N3O2S/c1-28(26,27)14-8-2-11(3-9-14)15-10-16(18(20,21)22)25-17(24-15)23-13-6-4-12(19)5-7-13/h2-10H,1H3,(H,23,24,25)
InChIKeyDWMAISJTXXFAIB-UHFFFAOYSA-N
MW411.38 g/mol
LogP4.45
Rot. Bonds4

About N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine

N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 45267770) has the molecular formula C18H13F4N3O2S and a molecular weight of 411.38 g/mol. Its IUPAC name is N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
PubChem CID45267770
Molecular FormulaC18H13F4N3O2S
Molecular Weight411.38 g/mol
Exact Mass411.07
IUPAC NameN-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine
SMILESCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccc(F)cc3)n2)cc1
InChIInChI=1S/C18H13F4N3O2S/c1-28(26,27)14-8-2-11(3-9-14)15-10-16(18(20,21)22)25-17(24-15)23-13-6-4-12(19)5-7-13/h2-10H,1H3,(H,23,24,25)
InChIKeyDWMAISJTXXFAIB-UHFFFAOYSA-N
XLogP4.45
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine (CID 45267770) is N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is CS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)nc(Nc3ccc(F)cc3)n2)cc1.
What is the InChIKey of N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DWMAISJTXXFAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F4N3O2S/c1-28(26,27)14-8-2-11(3-9-14)15-10-16(18(20,21)22)25-17(24-15)23-13-6-4-12(19)5-7-13/h2-10H,1H3,(H,23,24,25).
What are the key properties of N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine?
N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 411.38 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 45267770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).