1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one

C15H17F3N6O — CID 129471001

IUPAC1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one
SMILESCn1ccnc(N2CCC[C@@H](Nc3nccc(C(F)(F)F)n3)C2)c1=O
InChIInChI=1S/C15H17F3N6O/c1-23-8-6-19-12(13(23)25)24-7-2-3-10(9-24)21-14-20-5-4-11(22-14)15(16,17)18/h4-6,8,10H,2-3,7,9H2,1H3,(H,20,21,22)/t10-/m1/s1
InChIKeyVLHALYPTKVTZEB-SNVBAGLBSA-N
MW354.34 g/mol
LogP1.67
Rot. Bonds3

About 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one

1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one (PubChem CID 129471001) has the molecular formula C15H17F3N6O and a molecular weight of 354.34 g/mol. Its IUPAC name is 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one.

Molecular Properties

Compound Name1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one
PubChem CID129471001
Molecular FormulaC15H17F3N6O
Molecular Weight354.34 g/mol
Exact Mass354.14
IUPAC Name1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one
SMILESCn1ccnc(N2CCC[C@@H](Nc3nccc(C(F)(F)F)n3)C2)c1=O
InChIInChI=1S/C15H17F3N6O/c1-23-8-6-19-12(13(23)25)24-7-2-3-10(9-24)21-14-20-5-4-11(22-14)15(16,17)18/h4-6,8,10H,2-3,7,9H2,1H3,(H,20,21,22)/t10-/m1/s1
InChIKeyVLHALYPTKVTZEB-SNVBAGLBSA-N
XLogP1.67
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 2778334
(2S,4S)-4-fluoro-1-(2-((1S,5R,6s)-3-(4-(trifluoromethyl)pyrimidin-2-yl)-3-aza-bicyclo[3.1.0]hexan-6-ylamino)acetyl)pyrrolidine-2-carbonitrile
CID 44568170
6-[2-(trifluoromethyl)pyrimidin-4-yl]-2-N,4-N-bis[(2R)-1,1,1-trifluoropropan-2-yl]-1,3,5-triazine-2,4-diamine
CID 117817545
2-N,4-N-bis[(2S)-1,1,1-trifluorobutan-2-yl]-6-[2-(trifluoromethyl)pyrimidin-4-yl]-1,3,5-triazine-2,4-diamine
CID 117817569
1-[4-(Trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 2777795
2-(Piperazin-1-yl)-4-(trifluoromethyl)pyrimidine dihydrochloride
CID 138040796
N-tert-butyl-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-carboxamide
CID 2796053
1-Cyclohexyl-3-[2-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethyl]urea
CID 2810981
(E)-4-oxo-4-[[1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]amino]but-2-enoic acid
CID 5712255
2-[4-[[4-(Ethylamino)pyrimidin-2-yl]amino]piperidin-1-yl]acetamide
CID 50963047
N-(2-{[4-(3,3,3-Trifluoropropyl)pyrimidin-2-YL]amino}ethyl)acetamide
CID 56917547
N~1~-{rel-(3R,4S)-4-cyclopropyl-1-[4-(trifluoromethyl)-2-pyrimidinyl]-3-pyrrolidinyl}glycinamide hydrochloride
CID 72856353

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one?
The IUPAC name of 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one (CID 129471001) is 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one.
What is the SMILES notation for 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one?
The canonical SMILES for 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one is Cn1ccnc(N2CCC[C@@H](Nc3nccc(C(F)(F)F)n3)C2)c1=O.
What is the InChIKey of 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one?
The InChIKey is VLHALYPTKVTZEB-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17F3N6O/c1-23-8-6-19-12(13(23)25)24-7-2-3-10(9-24)21-14-20-5-4-11(22-14)15(16,17)18/h4-6,8,10H,2-3,7,9H2,1H3,(H,20,21,22)/t10-/m1/s1.
What are the key properties of 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one?
1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one has a molecular weight of 354.34 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3R)-3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]piperidin-1-yl]pyrazin-2-one is sourced from PubChem (CID 129471001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).