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

C23H24F3N3OS — CID 135947041

IUPAC2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C23H24F3N3OS/c1-22(2,3)21-27-18-10-11-29(13-17(18)20(30)28-21)12-16-8-9-19(31-16)14-4-6-15(7-5-14)23(24,25)26/h4-9H,10-13H2,1-3H3,(H,27,28,30)
InChIKeyCAWKLJLZBMZHNN-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.37
Rot. Bonds3

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

2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 135947041) has the molecular formula C23H24F3N3OS and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID135947041
Molecular FormulaC23H24F3N3OS
Molecular Weight447.53 g/mol
Exact Mass447.16
IUPAC Name2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2
InChIInChI=1S/C23H24F3N3OS/c1-22(2,3)21-27-18-10-11-29(13-17(18)20(30)28-21)12-16-8-9-19(31-16)14-4-6-15(7-5-14)23(24,25)26/h4-9H,10-13H2,1-3H3,(H,27,28,30)
InChIKeyCAWKLJLZBMZHNN-UHFFFAOYSA-N
XLogP5.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 135947041) is 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is CC(C)(C)c1nc2c(c(=O)[nH]1)CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)CC2.
What is the InChIKey of 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CAWKLJLZBMZHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3OS/c1-22(2,3)21-27-18-10-11-29(13-17(18)20(30)28-21)12-16-8-9-19(31-16)14-4-6-15(7-5-14)23(24,25)26/h4-9H,10-13H2,1-3H3,(H,27,28,30).
What are the key properties of 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 447.53 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 135947041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).