2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H21N3O — CID 137286146

IUPAC2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C21H21N3O/c25-21-18-11-12-24(14-17-9-5-2-6-10-17)15-19(18)22-20(23-21)13-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,23,25)
InChIKeyKGYXKDHAPCZTLA-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.92
Rot. Bonds4

About 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 137286146) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID137286146
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Cc2ccccc2)nc2c1CCN(Cc1ccccc1)C2
InChIInChI=1S/C21H21N3O/c25-21-18-11-12-24(14-17-9-5-2-6-10-17)15-19(18)22-20(23-21)13-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,23,25)
InChIKeyKGYXKDHAPCZTLA-UHFFFAOYSA-N
XLogP2.92
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-benzyl-2-(methoxymethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135997459
7-benzyl-2-methylsulfonyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865757
7-benzyl-2-[(4-chlorocyclohexa-1,3-dien-1-yl)methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136633935
7-[(3-methylphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865833
2-benzyl-6-phenyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136813207
2-methyl-7-(pyridin-3-ylmethyl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135867243
7-[(3-bromophenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865271
7-[(2-hydroxyphenyl)methyl]-2-propyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865973
7-[(3,4-difluorophenyl)methyl]-2-phenyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 135865026
7-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136665557
7-benzyl-2-(1-butanoylpiperidin-4-yl)-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136730806
2-pyridin-2-yl-7-[[4-(trifluoromethoxy)phenyl]methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136681023

Frequently Asked Questions

What is the IUPAC name of 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 137286146) is 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(Cc2ccccc2)nc2c1CCN(Cc1ccccc1)C2.
What is the InChIKey of 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KGYXKDHAPCZTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c25-21-18-11-12-24(14-17-9-5-2-6-10-17)15-19(18)22-20(23-21)13-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,22,23,25).
What are the key properties of 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 331.42 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dibenzyl-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137286146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).