[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

C21H26N4O — CID 109323127

IUPAC[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)CC2)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H26N4O/c1-15-7-10-24(11-8-15)20(26)19-13-16(2)22-21(23-19)25-12-9-17-5-3-4-6-18(17)14-25/h3-6,13,15H,7-12,14H2,1-2H3
InChIKeyHCZYWVWLYKHFRD-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.22
Rot. Bonds2

About [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 109323127) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID109323127
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCC(C)CC2)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C21H26N4O/c1-15-7-10-24(11-8-15)20(26)19-13-16(2)22-21(23-19)25-12-9-17-5-3-4-6-18(17)14-25/h3-6,13,15H,7-12,14H2,1-2H3
InChIKeyHCZYWVWLYKHFRD-UHFFFAOYSA-N
XLogP3.22
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 109330593
2-[4-methyl-6-(4-methylpiperidin-1-yl)pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 112910704
[6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 84570572
[2-[4-(2-fluorophenyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109323148
[6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109322434
[6-(3,4-dihydro-1H-isoquinolin-2-yl)pyridazin-3-yl]-(4-methylpiperidin-1-yl)methanone
CID 109113344
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,6-dimethylphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330561
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)-6-methylpyrimidine-4-carboxamide
CID 109330570
N-(4-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
CID 109330587
N-(3-acetylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidine-4-carboxamide
CID 109330586
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109329545
3,4-dihydro-1H-isoquinolin-2-yl-[6-methyl-2-(N-methylanilino)pyrimidin-4-yl]methanone
CID 109330622

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 109323127) is [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is Cc1cc(C(=O)N2CCC(C)CC2)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is HCZYWVWLYKHFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-15-7-10-24(11-8-15)20(26)19-13-16(2)22-21(23-19)25-12-9-17-5-3-4-6-18(17)14-25/h3-6,13,15H,7-12,14H2,1-2H3.
What are the key properties of [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 350.47 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 109323127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).