4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C20H16F6N4O3S — CID 59606312

IUPAC4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(OC(F)(F)F)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H16F6N4O3S/c1-34(31,32)15-4-2-3-12(9-15)10-27-17-16(19(21,22)23)11-28-18(30-17)29-13-5-7-14(8-6-13)33-20(24,25)26/h2-9,11H,10H2,1H3,(H2,27,28,29,30)
InChIKeyVRDPRGWKDOPYNC-UHFFFAOYSA-N
MW506.43 g/mol
LogP5.15
Rot. Bonds7

About 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 59606312) has the molecular formula C20H16F6N4O3S and a molecular weight of 506.43 g/mol. Its IUPAC name is 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID59606312
Molecular FormulaC20H16F6N4O3S
Molecular Weight506.43 g/mol
Exact Mass506.08
IUPAC Name4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(OC(F)(F)F)cc3)ncc2C(F)(F)F)c1
InChIInChI=1S/C20H16F6N4O3S/c1-34(31,32)15-4-2-3-12(9-15)10-27-17-16(19(21,22)23)11-28-18(30-17)29-13-5-7-14(8-6-13)33-20(24,25)26/h2-9,11H,10H2,1H3,(H2,27,28,29,30)
InChIKeyVRDPRGWKDOPYNC-UHFFFAOYSA-N
XLogP5.15
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)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-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 59606312) is 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)c1cccc(CNc2nc(Nc3ccc(OC(F)(F)F)cc3)ncc2C(F)(F)F)c1.
What is the InChIKey of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is VRDPRGWKDOPYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O3S/c1-34(31,32)15-4-2-3-12(9-15)10-27-17-16(19(21,22)23)11-28-18(30-17)29-13-5-7-14(8-6-13)33-20(24,25)26/h2-9,11H,10H2,1H3,(H2,27,28,29,30).
What are the key properties of 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 506.43 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-methylsulfonylphenyl)methyl]-2-N-[4-(trifluoromethoxy)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 59606312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).