2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

C25H29N5 — CID 112873821

IUPAC2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(N2CCN(c3cc(N4CCc5ccccc5C4)nc(C)n3)CC2)c1
InChIInChI=1S/C25H29N5/c1-19-6-5-9-23(16-19)28-12-14-29(15-13-28)24-17-25(27-20(2)26-24)30-11-10-21-7-3-4-8-22(21)18-30/h3-9,16-17H,10-15,18H2,1-2H3
InChIKeyJFOAACRPUTVAHY-UHFFFAOYSA-N
MW399.54 g/mol
LogP3.98
Rot. Bonds3

About 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline

2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 112873821) has the molecular formula C25H29N5 and a molecular weight of 399.54 g/mol. Its IUPAC name is 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID112873821
Molecular FormulaC25H29N5
Molecular Weight399.54 g/mol
Exact Mass399.24
IUPAC Name2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cccc(N2CCN(c3cc(N4CCc5ccccc5C4)nc(C)n3)CC2)c1
InChIInChI=1S/C25H29N5/c1-19-6-5-9-23(16-19)28-12-14-29(15-13-28)24-17-25(27-20(2)26-24)30-11-10-21-7-3-4-8-22(21)18-30/h3-9,16-17H,10-15,18H2,1-2H3
InChIKeyJFOAACRPUTVAHY-UHFFFAOYSA-N
XLogP3.98
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

2-(6-chloro-2-methylpyrimidin-4-yl)-3,4-dihydro-1H-isoquinoline
CID 62483560
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,5-dimethylphenyl)-2-methylpyrimidin-4-amine
CID 112873848
N-tert-butyl-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873827
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-ethyl-2-methylpyrimidin-4-amine
CID 80767695
7-methyl-3-(3-methylphenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 129223538
N-(2,6-difluorophenyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873908
2-[6-(4-methylpiperazin-1-yl)-2-phenylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 112880942
2-[6-(2-fluorophenyl)-2-methylpyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 4550940
2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]-N-propylpyrimidin-4-amine
CID 112867225
2,4-dimethyl-6-(4-phenylpiperazin-1-yl)pyrimidine;hydrochloride
CID 16805641
N-cyclohexyl-2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112869024
[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109366897

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline (CID 112873821) is 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is Cc1cccc(N2CCN(c3cc(N4CCc5ccccc5C4)nc(C)n3)CC2)c1.
What is the InChIKey of 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is JFOAACRPUTVAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5/c1-19-6-5-9-23(16-19)28-12-14-29(15-13-28)24-17-25(27-20(2)26-24)30-11-10-21-7-3-4-8-22(21)18-30/h3-9,16-17H,10-15,18H2,1-2H3.
What are the key properties of 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline?
2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 399.54 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-[4-(3-methylphenyl)piperazin-1-yl]pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 112873821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).