4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine

C15H14F5N5OS — CID 135353284

IUPAC4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(S(F)(F)(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C15H14F5N5OS/c1-10-6-12(27(16,17,18,19)20)2-3-13(10)25(7-11-8-26-9-23-11)14-4-5-22-15(21)24-14/h2-6,8-9H,7H2,1H3,(H2,21,22,24)
InChIKeySEDUIOQCSNUIDW-UHFFFAOYSA-N
MW407.37 g/mol
LogP5.35
Rot. Bonds5

About 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine

4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 135353284) has the molecular formula C15H14F5N5OS and a molecular weight of 407.37 g/mol. Its IUPAC name is 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID135353284
Molecular FormulaC15H14F5N5OS
Molecular Weight407.37 g/mol
Exact Mass407.08
IUPAC Name4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cc(S(F)(F)(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C15H14F5N5OS/c1-10-6-12(27(16,17,18,19)20)2-3-13(10)25(7-11-8-26-9-23-11)14-4-5-22-15(21)24-14/h2-6,8-9H,7H2,1H3,(H2,21,22,24)
InChIKeySEDUIOQCSNUIDW-UHFFFAOYSA-N
XLogP5.35
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)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-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine (CID 135353284) is 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine is Cc1cc(S(F)(F)(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1.
What is the InChIKey of 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is SEDUIOQCSNUIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F5N5OS/c1-10-6-12(27(16,17,18,19)20)2-3-13(10)25(7-11-8-26-9-23-11)14-4-5-22-15(21)24-14/h2-6,8-9H,7H2,1H3,(H2,21,22,24).
What are the key properties of 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 407.37 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-methyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135353284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).