6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C15H21F3N4O2S — CID 155282907

IUPAC6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1
InChIInChI=1S/C15H21F3N4O2S/c1-14(2)5-8-22(13(23)24-14)7-4-6-19-11-10(15(16,17)18)9-20-12(21-11)25-3/h9H,4-8H2,1-3H3,(H,19,20,21)
InChIKeyCGNMCQKJTNPZJN-UHFFFAOYSA-N
MW378.42 g/mol
LogP3.64
Rot. Bonds6

About 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155282907) has the molecular formula C15H21F3N4O2S and a molecular weight of 378.42 g/mol. Its IUPAC name is 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155282907
Molecular FormulaC15H21F3N4O2S
Molecular Weight378.42 g/mol
Exact Mass378.13
IUPAC Name6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCSc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1
InChIInChI=1S/C15H21F3N4O2S/c1-14(2)5-8-22(13(23)24-14)7-4-6-19-11-10(15(16,17)18)9-20-12(21-11)25-3/h9H,4-8H2,1-3H3,(H,19,20,21)
InChIKeyCGNMCQKJTNPZJN-UHFFFAOYSA-N
XLogP3.64
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one with MolForge

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Launch Full Analysis

Related Compounds

t-Butyl 1-(5-fluoro-2-(methylthio)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 129853752
(R)-tert-butyl 3-((2-chloro-5-fluoropyrimidin-4-ylamino)methyl)-piperidine-1-carboxylate
CID 86667415
Tert-butyl 3-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 87339059
Tert-butyl 3,3-difluoro-4-((5-formyl-2-(methylthio)pyrimidin-4-ylamino)methyl)piperidine-1-carboxylate
CID 117833529
tert-Butyl 3-((2-chloro-5-(trifluoromethyl)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 121375578
(R)-tert-Butyl 3-((2-chloro-5-(trifluoromethyl)pyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 121375579
tert-butyl (4S)-3,3-difluoro-4-[[(5-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542726
tert-butyl (4S)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542799
Tert-butyl 3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542909
tert-butyl (4R)-3,3-difluoro-4-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542910
tert-butyl (4S)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 134542923
tert-butyl (4R)-3,3-difluoro-4-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carboxylate
CID 134554651

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155282907) is 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CSc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1.
What is the InChIKey of 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is CGNMCQKJTNPZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O2S/c1-14(2)5-8-22(13(23)24-14)7-4-6-19-11-10(15(16,17)18)9-20-12(21-11)25-3/h9H,4-8H2,1-3H3,(H,19,20,21).
What are the key properties of 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 378.42 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-3-[3-[[2-methylsulfanyl-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155282907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).