5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one

C21H21N3O — CID 135402531

IUPAC5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H21N3O/c1-15-19(13-16-7-3-2-4-8-16)20(25)23-21(22-15)24-12-11-17-9-5-6-10-18(17)14-24/h2-10H,11-14H2,1H3,(H,22,23,25)
InChIKeyCDSUTEQMFGBFHW-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.23
Rot. Bonds3

About 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one

5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 135402531) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID135402531
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1Cc1ccccc1
InChIInChI=1S/C21H21N3O/c1-15-19(13-16-7-3-2-4-8-16)20(25)23-21(22-15)24-12-11-17-9-5-6-10-18(17)14-24/h2-10H,11-14H2,1H3,(H,22,23,25)
InChIKeyCDSUTEQMFGBFHW-UHFFFAOYSA-N
XLogP3.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dordaviprone
CID 73777259
2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
CID 135399497
7-Benzyl-10-(2-methylbenzyl)-2,3,6,7,8,9-hexahydroimidazo[1,2-a]pyrido[4,3-d]pyrimidin-5(10H)-one
CID 336423
2-[2-(3-(R)-Aminopiperidin-1-yl)-4-methyl-6-oxo-5-phenyl-6Hpyrimidin-1-ylmethyl]benzonitrile
CID 11372959
(R)-2-{[2-(3-Aminopiperidin-1-yl)-4-oxo-5,6,7,8-tetrahydroquinazoline-3(4H)-yl]methyl}benzonitrile
CID 50942035
2-(2,3-Dihydrospiro[isoindole-1,4'-piperidin]-1'-yl)-5,6,7,8-tetrahydroquinazolin-4(1H)-one
CID 138595093
N-(3,4-Dihydro-1H-isoquinolin-2-ylmethyl)-benzamide
CID 652836
11-Benzyl-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-10-one
CID 85090241
5-benzyl-6-methyl-2-(4-phenylpiperazin-1-yl)pyrimidin-4(3H)-one
CID 135400037
2-(benzylamino)-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
CID 135448707
2-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methyl-5-pentylpyrimidin-4(3H)-one
CID 135476436
2-[4-(diphenylmethyl)piperazin-1-yl]-6-methylpyrimidin-4(3H)-one
CID 135485468

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one (CID 135402531) is 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one is Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1Cc1ccccc1.
What is the InChIKey of 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is CDSUTEQMFGBFHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O/c1-15-19(13-16-7-3-2-4-8-16)20(25)23-21(22-15)24-12-11-17-9-5-6-10-18(17)14-24/h2-10H,11-14H2,1H3,(H,22,23,25).
What are the key properties of 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one?
5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 331.42 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).