4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

C19H25F3N4OS — CID 151111115

IUPAC4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCS(=O)C(C)c1cccc(NC2=NC(N)(C3CCC3)C(C(F)(F)F)=CN2)c1
InChIInChI=1S/C19H25F3N4OS/c1-3-28(27)12(2)13-6-4-9-15(10-13)25-17-24-11-16(19(20,21)22)18(23,26-17)14-7-5-8-14/h4,6,9-12,14H,3,5,7-8,23H2,1-2H3,(H2,24,25,26)
InChIKeyMQDLUFLLBJQDJW-UHFFFAOYSA-N
MW414.50 g/mol
LogP3.79
Rot. Bonds5

About 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine

4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 151111115) has the molecular formula C19H25F3N4OS and a molecular weight of 414.50 g/mol. Its IUPAC name is 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID151111115
Molecular FormulaC19H25F3N4OS
Molecular Weight414.50 g/mol
Exact Mass414.17
IUPAC Name4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCS(=O)C(C)c1cccc(NC2=NC(N)(C3CCC3)C(C(F)(F)F)=CN2)c1
InChIInChI=1S/C19H25F3N4OS/c1-3-28(27)12(2)13-6-4-9-15(10-13)25-17-24-11-16(19(20,21)22)18(23,26-17)14-7-5-8-14/h4,6,9-12,14H,3,5,7-8,23H2,1-2H3,(H2,24,25,26)
InChIKeyMQDLUFLLBJQDJW-UHFFFAOYSA-N
XLogP3.79
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 151111115) is 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is CCS(=O)C(C)c1cccc(NC2=NC(N)(C3CCC3)C(C(F)(F)F)=CN2)c1.
What is the InChIKey of 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is MQDLUFLLBJQDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4OS/c1-3-28(27)12(2)13-6-4-9-15(10-13)25-17-24-11-16(19(20,21)22)18(23,26-17)14-7-5-8-14/h4,6,9-12,14H,3,5,7-8,23H2,1-2H3,(H2,24,25,26).
What are the key properties of 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 414.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-N-[3-(1-ethylsulfinylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 151111115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).