5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine

C23H23N3O2 — CID 146419445

IUPAC5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
SMILESc1ncc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)cn1
InChIInChI=1S/C23H23N3O2/c1-2-21(19-7-8-22-23(12-19)28-11-10-27-22)26(9-1)15-17-3-5-18(6-4-17)20-13-24-16-25-14-20/h3-8,12-14,16,21H,1-2,9-11,15H2
InChIKeyBUPRCKAMYOKHRL-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.25
Rot. Bonds4

About 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine

5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine (PubChem CID 146419445) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
PubChem CID146419445
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
SMILESc1ncc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)cn1
InChIInChI=1S/C23H23N3O2/c1-2-21(19-7-8-22-23(12-19)28-11-10-27-22)26(9-1)15-17-3-5-18(6-4-17)20-13-24-16-25-14-20/h3-8,12-14,16,21H,1-2,9-11,15H2
InChIKeyBUPRCKAMYOKHRL-UHFFFAOYSA-N
XLogP4.25
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]-5-methylsulfonylpyridine
CID 146419555
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
1-[2-[4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidin-5-yl]propan-1-one
CID 160697359
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
1-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrazole
CID 146419273
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494
(2S)-2-(2,3-dihydro-1-benzofuran-6-yl)-1-[(4-phenylphenyl)methyl]pyrrolidine
CID 146419466
1-[4-[4-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]piperazin-1-yl]ethanone
CID 146419412
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-methylsulfinylphenyl)pyridine
CID 146419523
6-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-1,2,3,4-tetrahydroisoquinoline
CID 146419768
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3-oxazole
CID 43013095
N-(1,3-benzodioxol-5-ylmethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801397

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine?
The IUPAC name of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine (CID 146419445) is 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine.
What is the SMILES notation for 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine?
The canonical SMILES for 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine is c1ncc(-c2ccc(CN3CCCC3c3ccc4c(c3)OCCO4)cc2)cn1.
What is the InChIKey of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine?
The InChIKey is BUPRCKAMYOKHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-2-21(19-7-8-22-23(12-19)28-11-10-27-22)26(9-1)15-17-3-5-18(6-4-17)20-13-24-16-25-14-20/h3-8,12-14,16,21H,1-2,9-11,15H2.
What are the key properties of 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine?
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine has a molecular weight of 373.46 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine is sourced from PubChem (CID 146419445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).