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

C22H18F3N3O3 — CID 135863479

IUPAC7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cccc3c1OCO3)C2
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)15-6-4-13(5-7-15)20-26-17-11-28(9-8-16(17)21(29)27-20)10-14-2-1-3-18-19(14)31-12-30-18/h1-7H,8-12H2,(H,26,27,29)
InChIKeyVPYFMRRIFWXYNP-UHFFFAOYSA-N
MW429.40 g/mol
LogP3.74
Rot. Bonds3

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

7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135863479) has the molecular formula C22H18F3N3O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135863479
Molecular FormulaC22H18F3N3O3
Molecular Weight429.40 g/mol
Exact Mass429.13
IUPAC Name7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cccc3c1OCO3)C2
InChIInChI=1S/C22H18F3N3O3/c23-22(24,25)15-6-4-13(5-7-15)20-26-17-11-28(9-8-16(17)21(29)27-20)10-14-2-1-3-18-19(14)31-12-30-18/h1-7H,8-12H2,(H,26,27,29)
InChIKeyVPYFMRRIFWXYNP-UHFFFAOYSA-N
XLogP3.74
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2H-1,3-Benzodioxole-5-carbonyl)-2-phenyl-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidin-4-one
CID 136112228
N-(1,3-benzodioxol-5-ylmethyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807270
2-[(E)-2-(1,3-benzodioxol-4-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 44219529
2-(2,2-Difluoro-benzo[1,3]dioxol-4-yl)-4-oxo-1,3,8-triaza-spiro[4.5]dec-1-ene-8-carboxylic acid tert-butyl ester
CID 66817774
2-[2-(1,3-Benzodioxol-4-yl)ethenyl]-3-[4-(trifluoromethyl)phenyl]pyrido[1,2-a]pyrimidin-4-one
CID 67547410
2-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
CID 70933141
N-(benzo[d][1,3]dioxol-5-ylmethyl)-2-(6-oxo-4-(4-(trifluoromethyl)phenyl)pyrimidin-1(6H)-yl)acetamide
CID 25885024
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-ethyl-2-(3-fluorophenyl)-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49813923
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-ethyl-2-(4-fluorophenyl)-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49814065
N-(1,3-benzodioxol-5-ylmethyl)-2-[5-(2-hydroxyethyl)-4-methyl-6-oxo-2-[4-(trifluoromethyl)phenyl]pyrimidin-1(6H)-yl]acetamide
CID 51368884
7-[(2,3-Dimethoxyphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863399
7-[(2,3-Dimethoxyphenyl)methyl]-2-(trifluoromethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135863406

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135863479) is 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2c1CCN(Cc1cccc3c1OCO3)C2.
What is the InChIKey of 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is VPYFMRRIFWXYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O3/c23-22(24,25)15-6-4-13(5-7-15)20-26-17-11-28(9-8-16(17)21(29)27-20)10-14-2-1-3-18-19(14)31-12-30-18/h1-7H,8-12H2,(H,26,27,29).
What are the key properties of 7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
7-(1,3-benzodioxol-4-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 429.40 g/mol, XLogP of 3.74, 3 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-[4-(trifluoromethyl)phenyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135863479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).