1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

C17H17N3O3 — CID 110103815

IUPAC1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1nccc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H17N3O3/c1-11-18-7-6-13(19-11)14-3-2-8-20(14)17(21)12-4-5-15-16(9-12)23-10-22-15/h4-7,9,14H,2-3,8,10H2,1H3
InChIKeyHOPOXNYPKDBMSE-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.49
Rot. Bonds2

About 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone

1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 110103815) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
PubChem CID110103815
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone
SMILESCc1nccc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C17H17N3O3/c1-11-18-7-6-13(19-11)14-3-2-8-20(14)17(21)12-4-5-15-16(9-12)23-10-22-15/h4-7,9,14H,2-3,8,10H2,1H3
InChIKeyHOPOXNYPKDBMSE-UHFFFAOYSA-N
XLogP2.49
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-(2-pyridin-2-ylpiperidin-1-yl)methanone
CID 70759267
[(2S)-2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(2-pyrrolidin-1-yl-4-pyridinyl)methanone
CID 124978558
1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124976475
1,3-benzodioxol-5-yl-[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 125018775
1,3-benzodioxol-5-yl-[2-[6-(methylamino)pyrazin-2-yl]pyrrolidin-1-yl]methanone
CID 175652539
1,3-benzodioxol-5-yl-[(2R)-2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129491284
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 110103842
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-[6-[(6-methyl-2-pyridinyl)amino]-2-pyridinyl]pyrrolidin-1-yl]methanone
CID 95835106
[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl)methanone
CID 110103818
1,3-benzodioxol-5-yl-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methanone
CID 50809243
1,3-benzodioxol-5-yl-[2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methanone
CID 42760369
1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone (CID 110103815) is 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone is Cc1nccc(C2CCCN2C(=O)c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HOPOXNYPKDBMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-18-7-6-13(19-11)14-3-2-8-20(14)17(21)12-4-5-15-16(9-12)23-10-22-15/h4-7,9,14H,2-3,8,10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 311.34 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[2-(2-methylpyrimidin-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 110103815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).