2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H16F3N5O2S — CID 141418201

IUPAC2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=CS(=O)(=O)N1CCCC(Nc2ncc(C(F)(F)F)c(N)n2)C1
InChIInChI=1S/C12H16F3N5O2S/c1-2-23(21,22)20-5-3-4-8(7-20)18-11-17-6-9(10(16)19-11)12(13,14)15/h2,6,8H,1,3-5,7H2,(H3,16,17,18,19)
InChIKeyUMJVBHGMXUJWKX-UHFFFAOYSA-N
MW351.35 g/mol
LogP1.43
Rot. Bonds4

About 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141418201) has the molecular formula C12H16F3N5O2S and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141418201
Molecular FormulaC12H16F3N5O2S
Molecular Weight351.35 g/mol
Exact Mass351.10
IUPAC Name2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESC=CS(=O)(=O)N1CCCC(Nc2ncc(C(F)(F)F)c(N)n2)C1
InChIInChI=1S/C12H16F3N5O2S/c1-2-23(21,22)20-5-3-4-8(7-20)18-11-17-6-9(10(16)19-11)12(13,14)15/h2,6,8H,1,3-5,7H2,(H3,16,17,18,19)
InChIKeyUMJVBHGMXUJWKX-UHFFFAOYSA-N
XLogP1.43
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141418201) is 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is C=CS(=O)(=O)N1CCCC(Nc2ncc(C(F)(F)F)c(N)n2)C1.
What is the InChIKey of 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is UMJVBHGMXUJWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N5O2S/c1-2-23(21,22)20-5-3-4-8(7-20)18-11-17-6-9(10(16)19-11)12(13,14)15/h2,6,8H,1,3-5,7H2,(H3,16,17,18,19).
What are the key properties of 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 351.35 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141418201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).