6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C21H18F3N3O — CID 137091052

IUPAC6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-6-15(7-9-16)19-25-18-10-11-27(13-17(18)20(28)26-19)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,25,26,28)
InChIKeyCUSAUVOHFJSFOJ-UHFFFAOYSA-N
MW385.39 g/mol
LogP4.01
Rot. Bonds3

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

6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 137091052) has the molecular formula C21H18F3N3O and a molecular weight of 385.39 g/mol. Its IUPAC name is 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID137091052
Molecular FormulaC21H18F3N3O
Molecular Weight385.39 g/mol
Exact Mass385.14
IUPAC Name6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1)CC2
InChIInChI=1S/C21H18F3N3O/c22-21(23,24)16-8-6-15(7-9-16)19-25-18-10-11-27(13-17(18)20(28)26-19)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,25,26,28)
InChIKeyCUSAUVOHFJSFOJ-UHFFFAOYSA-N
XLogP4.01
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 137091052) is 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CN(Cc1ccccc1)CC2.
What is the InChIKey of 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CUSAUVOHFJSFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O/c22-21(23,24)16-8-6-15(7-9-16)19-25-18-10-11-27(13-17(18)20(28)26-19)12-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,25,26,28).
What are the key properties of 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 385.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[4-(trifluoromethyl)phenyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 137091052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).