4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine

C18H21N3O2 — CID 110103816

IUPAC4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine
SMILESCc1nccc(C2CCCN2Cc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H21N3O2/c1-13-19-7-6-15(20-13)16-3-2-8-21(16)12-14-4-5-17-18(11-14)23-10-9-22-17/h4-7,11,16H,2-3,8-10,12H2,1H3
InChIKeyOLAGBWTWKPFIIU-UHFFFAOYSA-N
MW311.39 g/mol
LogP2.89
Rot. Bonds3

About 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine

4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine (PubChem CID 110103816) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine.

Molecular Properties

Compound Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine
PubChem CID110103816
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine
SMILESCc1nccc(C2CCCN2Cc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C18H21N3O2/c1-13-19-7-6-15(20-13)16-3-2-8-21(16)12-14-4-5-17-18(11-14)23-10-9-22-17/h4-7,11,16H,2-3,8-10,12H2,1H3
InChIKeyOLAGBWTWKPFIIU-UHFFFAOYSA-N
XLogP2.89
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-3-yl]-2-methylpyrimidine
CID 110114973
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-1,4-dimethylimidazole
CID 124958367
4-[(2S)-1-benzylpiperidin-2-yl]-2-methylpyrimidine
CID 95839904
2-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]ethanol
CID 110269173
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
CID 110103815
2-methyl-4-[1-(thiophen-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 127244795
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
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494
2-methyl-4-[(2R)-1-(pyridin-2-ylmethyl)piperidin-2-yl]pyrimidine
CID 95839903
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 138026447
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyridazine
CID 146419697
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine?
The IUPAC name of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine (CID 110103816) is 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine.
What is the SMILES notation for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine?
The canonical SMILES for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine is Cc1nccc(C2CCCN2Cc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine?
The InChIKey is OLAGBWTWKPFIIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13-19-7-6-15(20-13)16-3-2-8-21(16)12-14-4-5-17-18(11-14)23-10-9-22-17/h4-7,11,16H,2-3,8-10,12H2,1H3.
What are the key properties of 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine?
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine has a molecular weight of 311.39 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine is sourced from PubChem (CID 110103816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).