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

C16H16F5N5OS — CID 135353326

IUPAC4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(S(F)(F)(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C16H16F5N5OS/c1-2-11-7-13(28(17,18,19,20)21)3-4-14(11)26(8-12-9-27-10-24-12)15-5-6-23-16(22)25-15/h3-7,9-10H,2,8H2,1H3,(H2,22,23,25)
InChIKeyWJLMJERWMPLPBF-UHFFFAOYSA-N
MW421.40 g/mol
LogP5.60
Rot. Bonds6

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

4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 135353326) has the molecular formula C16H16F5N5OS and a molecular weight of 421.40 g/mol. Its IUPAC name is 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
PubChem CID135353326
Molecular FormulaC16H16F5N5OS
Molecular Weight421.40 g/mol
Exact Mass421.10
IUPAC Name4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine
SMILESCCc1cc(S(F)(F)(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1
InChIInChI=1S/C16H16F5N5OS/c1-2-11-7-13(28(17,18,19,20)21)3-4-14(11)26(8-12-9-27-10-24-12)15-5-6-23-16(22)25-15/h3-7,9-10H,2,8H2,1H3,(H2,22,23,25)
InChIKeyWJLMJERWMPLPBF-UHFFFAOYSA-N
XLogP5.60
TPSA81.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.40
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine (CID 135353326) is 4-N-[2-ethyl-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-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine is CCc1cc(S(F)(F)(F)(F)F)ccc1N(Cc1cocn1)c1ccnc(N)n1.
What is the InChIKey of 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is WJLMJERWMPLPBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F5N5OS/c1-2-11-7-13(28(17,18,19,20)21)3-4-14(11)26(8-12-9-27-10-24-12)15-5-6-23-16(22)25-15/h3-7,9-10H,2,8H2,1H3,(H2,22,23,25).
What are the key properties of 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine?
4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 421.40 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-ethyl-4-(pentafluoro-λ6-sulfanyl)phenyl]-4-N-(1,3-oxazol-4-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 135353326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).