2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline

C17H21N3O — CID 133394769

IUPAC2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCOc1ccc2c(c1)CCN(c1nccc(C)n1)C2
InChIInChI=1S/C17H21N3O/c1-3-10-21-16-5-4-15-12-20(9-7-14(15)11-16)17-18-8-6-13(2)19-17/h4-6,8,11H,3,7,9-10,12H2,1-2H3
InChIKeyPIKKLILVEKUJIY-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.14
Rot. Bonds4

About 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline

2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 133394769) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline
PubChem CID133394769
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline
SMILESCCCOc1ccc2c(c1)CCN(c1nccc(C)n1)C2
InChIInChI=1S/C17H21N3O/c1-3-10-21-16-5-4-15-12-20(9-7-14(15)11-16)17-18-8-6-13(2)19-17/h4-6,8,11H,3,7,9-10,12H2,1-2H3
InChIKeyPIKKLILVEKUJIY-UHFFFAOYSA-N
XLogP3.14
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline (CID 133394769) is 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline is CCCOc1ccc2c(c1)CCN(c1nccc(C)n1)C2.
What is the InChIKey of 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
The InChIKey is PIKKLILVEKUJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-3-10-21-16-5-4-15-12-20(9-7-14(15)11-16)17-18-8-6-13(2)19-17/h4-6,8,11H,3,7,9-10,12H2,1-2H3.
What are the key properties of 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline?
2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 283.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyrimidin-2-yl)-6-propoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 133394769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).