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

C19H25N3O — CID 135476436

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O
InChIInChI=1S/C19H25N3O/c1-3-4-5-10-17-14(2)20-19(21-18(17)23)22-12-11-15-8-6-7-9-16(15)13-22/h6-9H,3-5,10-13H2,1-2H3,(H,20,21,23)
InChIKeyGIJQRLMBNAHVIZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.37
Rot. Bonds5

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 135476436) has the molecular formula C19H25N3O and a molecular weight of 311.43 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID135476436
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O
InChIInChI=1S/C19H25N3O/c1-3-4-5-10-17-14(2)20-19(21-18(17)23)22-12-11-15-8-6-7-9-16(15)13-22/h6-9H,3-5,10-13H2,1-2H3,(H,20,21,23)
InChIKeyGIJQRLMBNAHVIZ-UHFFFAOYSA-N
XLogP3.37
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Amino-5,6-dihydrobenzo[f]quinazolin-1(2H)-one
CID 135838221
3-Ethyl-5,5-dimethyl-2-sulfanylidene-1,6-dihydrobenzo[h]quinazolin-4-one
CID 719137
2-(3,4-dihydro-2(1H)-isoquinolinyl)-6-methyl-5-(3-methylbutyl)-4(3H)-pyrimidinone
CID 135399497
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
(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
2-(4-benzylpiperazin-1-yl)-5-butyl-6-hydroxypyrimidin-4(3H)-one
CID 666885
2-(4-benzylpiperazin-1-yl)-6-methylpyrimidin-4(3H)-one
CID 135414578
2-(benzylamino)-6-methyl-5-(3-methylbutyl)pyrimidin-4(3H)-one
CID 135448707
2-(4-benzylpiperazin-1-yl)-5,6-dimethylpyrimidin-4(3H)-one
CID 135491353
2-(4-benzylpiperazin-1-yl)-5-ethyl-6-methylpyrimidin-4(3H)-one
CID 135497598
4(3H)-Pyrimidinone, 6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-(1-piperidinyl)-
CID 135771931

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one (CID 135476436) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one is CCCCCc1c(C)nc(N2CCc3ccccc3C2)[nH]c1=O.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is GIJQRLMBNAHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-3-4-5-10-17-14(2)20-19(21-18(17)23)22-12-11-15-8-6-7-9-16(15)13-22/h6-9H,3-5,10-13H2,1-2H3,(H,20,21,23).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 311.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135476436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).