4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C12H18F3N5O2S — CID 141126352

IUPAC4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCCCC1CNc1nc(N)ncc1C(F)(F)F
InChIInChI=1S/C12H18F3N5O2S/c1-23(21,22)20-5-3-2-4-8(20)6-17-10-9(12(13,14)15)7-18-11(16)19-10/h7-8H,2-6H2,1H3,(H3,16,17,18,19)
InChIKeyDMPADOBCDOEXKI-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.30
Rot. Bonds4

About 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141126352) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141126352
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC Name4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCCCC1CNc1nc(N)ncc1C(F)(F)F
InChIInChI=1S/C12H18F3N5O2S/c1-23(21,22)20-5-3-2-4-8(20)6-17-10-9(12(13,14)15)7-18-11(16)19-10/h7-8H,2-6H2,1H3,(H3,16,17,18,19)
InChIKeyDMPADOBCDOEXKI-UHFFFAOYSA-N
XLogP1.30
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141126352) is 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)N1CCCCC1CNc1nc(N)ncc1C(F)(F)F.
What is the InChIKey of 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is DMPADOBCDOEXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-23(21,22)20-5-3-2-4-8(20)6-17-10-9(12(13,14)15)7-18-11(16)19-10/h7-8H,2-6H2,1H3,(H3,16,17,18,19).
What are the key properties of 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 353.37 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141126352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).