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

C12H18F3N5O2S — CID 141126383

IUPAC4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(CNc2nc(N)ncc2C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2S/c1-23(21,22)20-4-2-8(3-5-20)6-17-10-9(12(13,14)15)7-18-11(16)19-10/h7-8H,2-6H2,1H3,(H3,16,17,18,19)
InChIKeyWHRVBBPYADPLII-UHFFFAOYSA-N
MW353.37 g/mol
LogP1.16
Rot. Bonds4

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

4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 141126383) has the molecular formula C12H18F3N5O2S and a molecular weight of 353.37 g/mol. Its IUPAC name is 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID141126383
Molecular FormulaC12H18F3N5O2S
Molecular Weight353.37 g/mol
Exact Mass353.11
IUPAC Name4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCS(=O)(=O)N1CCC(CNc2nc(N)ncc2C(F)(F)F)CC1
InChIInChI=1S/C12H18F3N5O2S/c1-23(21,22)20-4-2-8(3-5-20)6-17-10-9(12(13,14)15)7-18-11(16)19-10/h7-8H,2-6H2,1H3,(H3,16,17,18,19)
InChIKeyWHRVBBPYADPLII-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-ethyl-2-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 50960313
5-fluoro-4-N,4-N-dimethyl-2-N-[2-[(2R)-1-methylsulfonylpiperidin-2-yl]ethyl]pyrimidine-2,4-diamine
CID 97130364
N-[3-[[4-(2,2-difluoroethylamino)-5-fluoropyrimidin-2-yl]amino]propyl]ethanesulfonamide
CID 132312827
2-methyl-1-methylsulfonyl-3-[4-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]butyl]guanidine
CID 21298834
N'-methylsulfonyl-5-[4-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrimidin-2-yl]pentanimidamide
CID 53930470
2-Piperidin-3-yl-5-(trifluoromethyl)pyrimidin-4-amine
CID 67257162
5-Trifluoro-2-piperidin-4-ylpyrimidine
CID 71114360
2-(Piperidin-4-ylmethyl)-5-(trifluoromethyl)pyrimidine
CID 84037976
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 134542360
N-[[(4R)-3,3-difluoropiperidin-4-yl]methyl]-5-methylpyrimidin-2-amine
CID 134543038
4-N-(2-ethylbutyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126351
4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126352

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 141126383) is 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is CS(=O)(=O)N1CCC(CNc2nc(N)ncc2C(F)(F)F)CC1.
What is the InChIKey of 4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is WHRVBBPYADPLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N5O2S/c1-23(21,22)20-4-2-8(3-5-20)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-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 353.37 g/mol, XLogP of 1.16, 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-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 141126383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).