3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione

C22H22F6N8O3 — CID 87237308

IUPAC3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC(Nc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)[nH]c1=O
InChIInChI=1S/C22H22F6N8O3/c1-35-16(37)10-15(31-20(35)38)36-7-5-13(6-8-36)29-17-32-18(34-19(33-17)39-11-21(23,24)25)30-14-4-2-3-12(9-14)22(26,27)28/h2-4,9-10,13H,5-8,11H2,1H3,(H,31,38)(H2,29,30,32,33,34)
InChIKeyXGEUQEQMKHONHJ-UHFFFAOYSA-N
MW560.46 g/mol
LogP3.04
Rot. Bonds7

About 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione

3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 87237308) has the molecular formula C22H22F6N8O3 and a molecular weight of 560.46 g/mol. Its IUPAC name is 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID87237308
Molecular FormulaC22H22F6N8O3
Molecular Weight560.46 g/mol
Exact Mass560.17
IUPAC Name3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione
SMILESCn1c(=O)cc(N2CCC(Nc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)[nH]c1=O
InChIInChI=1S/C22H22F6N8O3/c1-35-16(37)10-15(31-20(35)38)36-7-5-13(6-8-36)29-17-32-18(34-19(33-17)39-11-21(23,24)25)30-14-4-2-3-12(9-14)22(26,27)28/h2-4,9-10,13H,5-8,11H2,1H3,(H,31,38)(H2,29,30,32,33,34)
InChIKeyXGEUQEQMKHONHJ-UHFFFAOYSA-N
XLogP3.04
TPSA130.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione with MolForge

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Related Compounds

6-ethoxy-2-N-(1-methylpiperidin-4-yl)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine;dihydrochloride
CID 67016013
N-pyridin-3-yl-2-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]acetamide
CID 58039940
1-(4-methyl-2-pyridinyl)-3-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]propan-2-one
CID 58039963
cyclopropyl-[4-[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]piperazin-1-yl]methanone
CID 58040390
2-N-(1-methylsulfonylpiperidin-4-yl)-6-(pyridin-2-ylmethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 58040425
4-methyl-6-(2,2,2-trifluoroethoxy)-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 88586086
5-[[4-[(1-methylsulfonylpiperidin-4-yl)amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]isoindole-1,3-dione
CID 58039796
(4-methylpiperidin-1-yl)-[4-[[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]methyl]phenyl]methanone
CID 58039382
N-methyl-2-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]acetamide
CID 87237332
4-N-(2-methoxy-4-pyridinyl)-2-N-(1-methylsulfonylpiperidin-4-yl)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazine-2,4-diamine
CID 58040441
2-N-[1-(benzenesulfonyl)piperidin-4-yl]-2-N-methyl-6-(2,2,2-trifluoroethoxy)-4-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 143835283
6-ethoxy-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
CID 80737984

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione (CID 87237308) is 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione is Cn1c(=O)cc(N2CCC(Nc3nc(Nc4cccc(C(F)(F)F)c4)nc(OCC(F)(F)F)n3)CC2)[nH]c1=O.
What is the InChIKey of 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is XGEUQEQMKHONHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N8O3/c1-35-16(37)10-15(31-20(35)38)36-7-5-13(6-8-36)29-17-32-18(34-19(33-17)39-11-21(23,24)25)30-14-4-2-3-12(9-14)22(26,27)28/h2-4,9-10,13H,5-8,11H2,1H3,(H,31,38)(H2,29,30,32,33,34).
What are the key properties of 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione?
3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 560.46 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[4-[[4-(2,2,2-trifluoroethoxy)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]piperidin-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 87237308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).