2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C19H21F4N3O — CID 135917829

IUPAC2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C19H21F4N3O/c1-18(2,3)17-24-15-6-7-26(10-13(15)16(27)25-17)9-11-4-5-12(8-14(11)20)19(21,22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,27)
InChIKeyDFNLHEHSJQHGNG-UHFFFAOYSA-N
MW383.39 g/mol
LogP3.78
Rot. Bonds2

About 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135917829) has the molecular formula C19H21F4N3O and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135917829
Molecular FormulaC19H21F4N3O
Molecular Weight383.39 g/mol
Exact Mass383.16
IUPAC Name2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2
InChIInChI=1S/C19H21F4N3O/c1-18(2,3)17-24-15-6-7-26(10-13(15)16(27)25-17)9-11-4-5-12(8-14(11)20)19(21,22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,27)
InChIKeyDFNLHEHSJQHGNG-UHFFFAOYSA-N
XLogP3.78
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917827
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917890
6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-(furan-2-yl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917838
2-tert-butyl-6-[(2,6-difluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917289
6-[(2-bromo-4-methylphenyl)methyl]-2-tert-butyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917369
2-tert-butyl-6-[(3-chloro-2-fluorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135918606
6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-methylsulfonyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917897
6-[(2,5-dimethylphenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917210
2-(4-chlorophenyl)-6-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917904
2-tert-butyl-6-[(2,3-dichlorophenyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916609
2-tert-butyl-6-(1H-indol-2-ylmethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135944381
2-tert-butyl-6-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135947161

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135917829) is 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(C(F)(F)F)cc1F)CC2.
What is the InChIKey of 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is DFNLHEHSJQHGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O/c1-18(2,3)17-24-15-6-7-26(10-13(15)16(27)25-17)9-11-4-5-12(8-14(11)20)19(21,22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,24,25,27).
What are the key properties of 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 383.39 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135917829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).