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

C19H25N3O — CID 135399497

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C19H25N3O/c1-13(2)8-9-17-14(3)20-19(21-18(17)23)22-11-10-15-6-4-5-7-16(15)12-22/h4-7,13H,8-12H2,1-3H3,(H,20,21,23)
InChIKeyPGEWHDJMWOXAAJ-UHFFFAOYSA-N
MW311.43 g/mol
LogP3.23
Rot. Bonds4

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

2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (PubChem CID 135399497) 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-(3-methylbutyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
PubChem CID135399497
Molecular FormulaC19H25N3O
Molecular Weight311.43 g/mol
Exact Mass311.20
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one
SMILESCc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C
InChIInChI=1S/C19H25N3O/c1-13(2)8-9-17-14(3)20-19(21-18(17)23)22-11-10-15-6-4-5-7-16(15)12-22/h4-7,13H,8-12H2,1-3H3,(H,20,21,23)
InChIKeyPGEWHDJMWOXAAJ-UHFFFAOYSA-N
XLogP3.23
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-2-[[(3R,5R)-1-methyl-5-phenyl-piperidin-3-yl]amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 156619932
4-Hydroxy-6-(4-isopropylphenyl)-2-piperidin-1-ylpyrimidine-5-carbonitrile
CID 135412483
4-Hydroxy-2-(4-methylpiperidin-1-yl)-6-phenylpyrimidine-5-carbonitrile
CID 135497667
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-(3,4-dihydroisoquinolin-2(1H)-yl)-6-methyl-5-pentylpyrimidin-4(3H)-one
CID 135476436
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
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135846085

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one (CID 135399497) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one is Cc1nc(N2CCc3ccccc3C2)[nH]c(=O)c1CCC(C)C.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
The InChIKey is PGEWHDJMWOXAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O/c1-13(2)8-9-17-14(3)20-19(21-18(17)23)22-11-10-15-6-4-5-7-16(15)12-22/h4-7,13H,8-12H2,1-3H3,(H,20,21,23).
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-methyl-5-(3-methylbutyl)-1H-pyrimidin-6-one has a molecular weight of 311.43 g/mol, XLogP of 3.23, 4 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-(3-methylbutyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135399497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).