2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one

C18H21N3O4 — CID 138026447

IUPAC2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1cnc(C2CCCN2Cc2ccc3c(c2)OCCO3)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-23-16-10-19-17(20-18(16)22)13-3-2-6-21(13)11-12-4-5-14-15(9-12)25-8-7-24-14/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,19,20,22)
InChIKeyXUTMUOTZRFJQLF-UHFFFAOYSA-N
MW343.38 g/mol
LogP1.89
Rot. Bonds4

About 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one

2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one (PubChem CID 138026447) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
PubChem CID138026447
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
SMILESCOc1cnc(C2CCCN2Cc2ccc3c(c2)OCCO3)[nH]c1=O
InChIInChI=1S/C18H21N3O4/c1-23-16-10-19-17(20-18(16)22)13-3-2-6-21(13)11-12-4-5-14-15(9-12)25-8-7-24-14/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,19,20,22)
InChIKeyXUTMUOTZRFJQLF-UHFFFAOYSA-N
XLogP1.89
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[1-[(1-tert-butyltriazol-4-yl)methyl]pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 136564345
2-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 135963652
4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-2-methylpyrimidine
CID 110103816
2-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-1,4-dimethylimidazole
CID 124958367
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenoxy]-2-methylpyridine
CID 146419494
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(5-methyl-1H-imidazol-2-yl)piperidine
CID 110104068
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-[1-(2-cyclopropylpyridine-4-carbonyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one
CID 154867554
[2-ethoxy-5-[[(2S)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methyl]phenyl]methanol
CID 124981234
7-acetyl-2-[1-[(3,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136796930
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
5-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]phenyl]pyrimidine
CID 146419445

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one (CID 138026447) is 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one is COc1cnc(C2CCCN2Cc2ccc3c(c2)OCCO3)[nH]c1=O.
What is the InChIKey of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
The InChIKey is XUTMUOTZRFJQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-23-16-10-19-17(20-18(16)22)13-3-2-6-21(13)11-12-4-5-14-15(9-12)25-8-7-24-14/h4-5,9-10,13H,2-3,6-8,11H2,1H3,(H,19,20,22).
What are the key properties of 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one?
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one has a molecular weight of 343.38 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-5-methoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 138026447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).