6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C15H11ClF5N3O — CID 135918587

IUPAC6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1c(F)ccc(Cl)c1F)CC2
InChIInChI=1S/C15H11ClF5N3O/c16-9-1-2-10(17)7(12(9)18)5-24-4-3-11-8(6-24)13(25)23-14(22-11)15(19,20)21/h1-2H,3-6H2,(H,22,23,25)
InChIKeyYOYWCLZNJQCMFG-UHFFFAOYSA-N
MW379.72 g/mol
LogP3.28
Rot. Bonds2

About 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135918587) has the molecular formula C15H11ClF5N3O and a molecular weight of 379.72 g/mol. Its IUPAC name is 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135918587
Molecular FormulaC15H11ClF5N3O
Molecular Weight379.72 g/mol
Exact Mass379.05
IUPAC Name6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1c(F)ccc(Cl)c1F)CC2
InChIInChI=1S/C15H11ClF5N3O/c16-9-1-2-10(17)7(12(9)18)5-24-4-3-11-8(6-24)13(25)23-14(22-11)15(19,20)21/h1-2H,3-6H2,(H,22,23,25)
InChIKeyYOYWCLZNJQCMFG-UHFFFAOYSA-N
XLogP3.28
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

6-[(3-chloro-4-fluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918667
2-tert-butyl-7-[(3-chloro-2,6-difluorophenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865303
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(2,3,4,5-tetrahydropyridin-6-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918589
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917890
6-[(3-chloro-4-methylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918747
4-[[4-oxo-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-6-yl]methyl]benzonitrile
CID 135919824
6-[(2-fluoro-4-methyl-3-pyridinyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916290
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
6-[[1-[(3,4-dichlorophenyl)methyl]pyrrol-2-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946342
6-[[2-(4-chlorophenyl)-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135946442
6-[[4-(dimethylamino)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135919544

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135918587) is 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CN(Cc1c(F)ccc(Cl)c1F)CC2.
What is the InChIKey of 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is YOYWCLZNJQCMFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF5N3O/c16-9-1-2-10(17)7(12(9)18)5-24-4-3-11-8(6-24)13(25)23-14(22-11)15(19,20)21/h1-2H,3-6H2,(H,22,23,25).
What are the key properties of 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 379.72 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2,6-difluorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135918587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).