4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine

C17H19N3O3 — CID 95922877

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCCC2)n1
InChIInChI=1S/C17H19N3O3/c1-12-8-16(19-17(18-12)20-6-2-3-7-20)21-10-13-4-5-14-15(9-13)23-11-22-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyKHHJDZGFOZGPKO-UHFFFAOYSA-N
MW313.36 g/mol
LogP2.69
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine

4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine (PubChem CID 95922877) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
PubChem CID95922877
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine
SMILESCc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCCC2)n1
InChIInChI=1S/C17H19N3O3/c1-12-8-16(19-17(18-12)20-6-2-3-7-20)21-10-13-4-5-14-15(9-13)23-11-22-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3
InChIKeyKHHJDZGFOZGPKO-UHFFFAOYSA-N
XLogP2.69
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline
CID 95922685
N-(1,3-benzodioxol-5-yl)-2-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)oxyacetamide
CID 50834905
4-[(3-methoxyphenyl)methoxy]-6-methyl-2-piperidin-1-ylpyrimidine
CID 75358366
2-(1,3-benzodioxol-5-ylmethoxy)-6-methylpyridine-4-carbothioamide
CID 114768074
4-[4-[(3,4-difluorophenyl)methoxy]-6-methylpyrimidin-2-yl]morpholine
CID 95923309
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109322286
2-(1,3-benzodioxol-5-yl)-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]acetamide
CID 122352849
N-(1,3-benzodioxol-5-ylmethyl)-6-methyl-2-morpholin-4-ylpyrimidin-4-amine
CID 112912254
N-(1,3-benzodioxol-5-ylmethyl)-1-(4,6-dimethylpyrimidin-2-yl)piperidine-4-carboxamide
CID 5154889
4-methyl-6-[(3-methylphenyl)methoxy]-2-(4-phenylpiperazin-1-yl)pyrimidine
CID 95922752
[6-(1,3-benzodioxol-5-ylmethoxy)pyrazin-2-yl]methanamine
CID 66450197
4-(1,3-benzodioxol-5-ylmethoxy)-6-chloro-2-propan-2-ylpyrimidine
CID 80944491

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine (CID 95922877) is 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine is Cc1cc(OCc2ccc3c(c2)OCO3)nc(N2CCCC2)n1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is KHHJDZGFOZGPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-12-8-16(19-17(18-12)20-6-2-3-7-20)21-10-13-4-5-14-15(9-13)23-11-22-14/h4-5,8-9H,2-3,6-7,10-11H2,1H3.
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine?
4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 313.36 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-6-methyl-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 95922877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).