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

C19H25F3N4O2S — CID 151325025

IUPAC4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)C(C)c1cccc(NC2=NC(N)(C3CCC3)C(C(F)(F)F)=CN2)c1
InChIInChI=1S/C19H25F3N4O2S/c1-3-29(27,28)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)
InChIKeyOHGDKHCKBHFACT-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.45
Rot. Bonds5

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

4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (PubChem CID 151325025) has the molecular formula C19H25F3N4O2S and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
PubChem CID151325025
Molecular FormulaC19H25F3N4O2S
Molecular Weight430.50 g/mol
Exact Mass430.17
IUPAC Name4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)C(C)c1cccc(NC2=NC(N)(C3CCC3)C(C(F)(F)F)=CN2)c1
InChIInChI=1S/C19H25F3N4O2S/c1-3-29(27,28)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)
InChIKeyOHGDKHCKBHFACT-UHFFFAOYSA-N
XLogP3.45
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The IUPAC name of 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine (CID 151325025) is 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine.
What is the SMILES notation for 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The canonical SMILES for 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is CCS(=O)(=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-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
The InChIKey is OHGDKHCKBHFACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O2S/c1-3-29(27,28)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-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine?
4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine has a molecular weight of 430.50 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-2-N-[3-(1-ethylsulfonylethyl)phenyl]-5-(trifluoromethyl)-1H-pyrimidine-2,4-diamine is sourced from PubChem (CID 151325025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).