4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H18F3N5O3S — CID 141126380

IUPAC4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)N1CCOC(CNc2nc(N)ncc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O3S/c1-2-24(21,22)20-3-4-23-8(7-20)5-17-10-9(12(13,14)15)6-18-11(16)19-10/h6,8H,2-5,7H2,1H3,(H3,16,17,18,19)
InChIKeyOJOXTXFGBVFWAZ-UHFFFAOYSA-N
MW369.37 g/mol
LogP0.54
Rot. Bonds5

About 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141126380) has the molecular formula C12H18F3N5O3S and a molecular weight of 369.37 g/mol. Its IUPAC name is 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141126380
Molecular FormulaC12H18F3N5O3S
Molecular Weight369.37 g/mol
Exact Mass369.11
IUPAC Name4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCCS(=O)(=O)N1CCOC(CNc2nc(N)ncc2C(F)(F)F)C1
InChIInChI=1S/C12H18F3N5O3S/c1-2-24(21,22)20-3-4-23-8(7-20)5-17-10-9(12(13,14)15)6-18-11(16)19-10/h6,8H,2-5,7H2,1H3,(H3,16,17,18,19)
InChIKeyOJOXTXFGBVFWAZ-UHFFFAOYSA-N
XLogP0.54
TPSA110.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.37
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141126380) is 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CCS(=O)(=O)N1CCOC(CNc2nc(N)ncc2C(F)(F)F)C1.
What is the InChIKey of 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is OJOXTXFGBVFWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O3S/c1-2-24(21,22)20-3-4-23-8(7-20)5-17-10-9(12(13,14)15)6-18-11(16)19-10/h6,8H,2-5,7H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 369.37 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-ethylsulfonylmorpholin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141126380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).