2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

C16H24F3N5O2S — CID 178006874

IUPAC2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NC2CCCN(C3CCS(=O)(=O)CC3)C2)ncc1C(F)(F)F
InChIInChI=1S/C16H24F3N5O2S/c1-20-14-13(16(17,18)19)9-21-15(23-14)22-11-3-2-6-24(10-11)12-4-7-27(25,26)8-5-12/h9,11-12H,2-8,10H2,1H3,(H2,20,21,22,23)
InChIKeyZNWKLTNCIYKGLK-UHFFFAOYSA-N
MW407.46 g/mol
LogP1.99
Rot. Bonds4

About 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 178006874) has the molecular formula C16H24F3N5O2S and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID178006874
Molecular FormulaC16H24F3N5O2S
Molecular Weight407.46 g/mol
Exact Mass407.16
IUPAC Name2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NC2CCCN(C3CCS(=O)(=O)CC3)C2)ncc1C(F)(F)F
InChIInChI=1S/C16H24F3N5O2S/c1-20-14-13(16(17,18)19)9-21-15(23-14)22-11-3-2-6-24(10-11)12-4-7-27(25,26)8-5-12/h9,11-12H,2-8,10H2,1H3,(H2,20,21,22,23)
InChIKeyZNWKLTNCIYKGLK-UHFFFAOYSA-N
XLogP1.99
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N~2~-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine
CID 50955867
5-{[(4aS*,7aR*)-6,6-dioxido-4-pentylhexahydrothieno[3,4-b]pyrazin-1(2H)-yl]methyl}-N-ethyl-2-pyrimidinamine
CID 70779256
4-(5-Fluoro-2-piperazin-1-ylpyrimidin-4-yl)-1,4-thiazinane 1-oxide
CID 54549819
4-N-[(1-methylsulfonylpiperidin-2-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126352
4-N-[(3R)-1-methylsulfonylpiperidin-3-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126356
4-N-[(1-methylsulfonylpiperidin-4-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126383
4-N-[(1-methylsulfonylpiperidin-3-yl)methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141126386
2-N-(1-ethenylsulfonylpiperidin-3-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 141418201
5-fluoro-2-N,2-N-dimethyl-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 164853161
4-N-cyclopentyl-2-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 169274070
5-(difluoromethylsulfonyl)-2-[(3R,5S)-3,5-dimethylpiperazin-1-yl]pyrimidine
CID 169587645
5-(difluoromethylsulfonyl)-2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]pyrimidine
CID 169587718

Frequently Asked Questions

What is the IUPAC name of 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 178006874) is 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NC2CCCN(C3CCS(=O)(=O)CC3)C2)ncc1C(F)(F)F.
What is the InChIKey of 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is ZNWKLTNCIYKGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5O2S/c1-20-14-13(16(17,18)19)9-21-15(23-14)22-11-3-2-6-24(10-11)12-4-7-27(25,26)8-5-12/h9,11-12H,2-8,10H2,1H3,(H2,20,21,22,23).
What are the key properties of 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 407.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[1-(1,1-dioxothian-4-yl)piperidin-3-yl]-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 178006874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).