2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline

C22H21N3O3 — CID 95922685

IUPAC2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21N3O3/c1-15-10-21(26-13-16-6-7-19-20(11-16)28-14-27-19)24-22(23-15)25-9-8-17-4-2-3-5-18(17)12-25/h2-7,10-11H,8-9,12-14H2,1H3
InChIKeyXVCHFUXGPGLLLK-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.66
Rot. Bonds4

About 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline

2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 95922685) has the molecular formula C22H21N3O3 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID95922685
Molecular FormulaC22H21N3O3
Molecular Weight375.43 g/mol
Exact Mass375.16
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
SMILESCc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCc3ccccc3C2)n1
InChIInChI=1S/C22H21N3O3/c1-15-10-21(26-13-16-6-7-19-20(11-16)28-14-27-19)24-22(23-15)25-9-8-17-4-2-3-5-18(17)12-25/h2-7,10-11H,8-9,12-14H2,1H3
InChIKeyXVCHFUXGPGLLLK-UHFFFAOYSA-N
XLogP3.66
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline with MolForge

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Related Compounds

4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 95922877
N-(1,3-benzodioxol-5-ylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112892651
5-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]oxymethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 95922692
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-6-methylpyrimidin-4-yl]hydrazine
CID 46507574
N-(1,3-benzodioxol-5-ylmethyl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-4-amine
CID 112860338
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]-6-methylpyrimidin-4-amine
CID 112920435
2-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline
CID 112909262
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methoxyphenyl)methyl]-6-methylpyrimidin-4-amine
CID 112918175
N-(1,3-benzodioxol-5-yl)-6-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpyrimidin-4-amine
CID 112873895
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3,4-dimethylphenyl)-6-methylpyrimidin-4-amine
CID 112920457
4-[4-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidin-2-yl]morpholine
CID 95923309

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline (CID 95922685) is 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline is Cc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCc3ccccc3C2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is XVCHFUXGPGLLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O3/c1-15-10-21(26-13-16-6-7-19-20(11-16)28-14-27-19)24-22(23-15)25-9-8-17-4-2-3-5-18(17)12-25/h2-7,10-11H,8-9,12-14H2,1H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline?
2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 375.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 95922685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).