7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C16H14F3N3O3 — CID 135863486

IUPAC7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc3c1OCO3)C2
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)15-20-11-7-22(5-4-10(11)14(23)21-15)6-9-2-1-3-12-13(9)25-8-24-12/h1-3H,4-8H2,(H,20,21,23)
InChIKeyFLSJBMPDKDOZOG-UHFFFAOYSA-N
MW353.30 g/mol
LogP2.08
Rot. Bonds2

About 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863486) has the molecular formula C16H14F3N3O3 and a molecular weight of 353.30 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863486
Molecular FormulaC16H14F3N3O3
Molecular Weight353.30 g/mol
Exact Mass353.10
IUPAC Name7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc3c1OCO3)C2
InChIInChI=1S/C16H14F3N3O3/c17-16(18,19)15-20-11-7-22(5-4-10(11)14(23)21-15)6-9-2-1-3-12-13(9)25-8-24-12/h1-3H,4-8H2,(H,20,21,23)
InChIKeyFLSJBMPDKDOZOG-UHFFFAOYSA-N
XLogP2.08
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-[(2-chlorophenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864346
7-[[2-(difluoromethoxy)phenyl]methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864386
7-(1-benzothiophen-2-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866906
6-[(2,3-dichlorophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135916610
7-ethyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866026
6-[(2-bromophenyl)methyl]-2-(trifluoromethyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135917390
7-[(3,5-dihydroxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865224
7-[(2,4-diethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863626
2-(furan-2-yl)-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864914
7-butyl-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135866046
2-tert-butyl-7-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864645
2-cyclopropyl-7-[[2-(trifluoromethyl)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135864916

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863486) is 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(C(F)(F)F)nc2c1CCN(Cc1cccc3c1OCO3)C2.
What is the InChIKey of 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is FLSJBMPDKDOZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N3O3/c17-16(18,19)15-20-11-7-22(5-4-10(11)14(23)21-15)6-9-2-1-3-12-13(9)25-8-24-12/h1-3H,4-8H2,(H,20,21,23).
What are the key properties of 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 353.30 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1,3-benzodioxol-4-ylmethyl)-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).