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

C17H17N3O3 — CID 127246578

IUPAC1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccnc(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C17H17N3O3/c1-11-4-6-18-16(19-11)13-5-7-20(9-13)17(21)12-2-3-14-15(8-12)23-10-22-14/h2-4,6,8,13H,5,7,9-10H2,1H3
InChIKeyAJISSGQFLQHHNX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.14
Rot. Bonds2

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

1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 127246578) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
PubChem CID127246578
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1ccnc(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1
InChIInChI=1S/C17H17N3O3/c1-11-4-6-18-16(19-11)13-5-7-20(9-13)17(21)12-2-3-14-15(8-12)23-10-22-14/h2-4,6,8,13H,5,7,9-10H2,1H3
InChIKeyAJISSGQFLQHHNX-UHFFFAOYSA-N
XLogP2.14
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 ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-2-pyridinyl]acetamide
CID 125021033
N-[4-[3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-2-pyridinyl]acetamide
CID 127246605
3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124994695
3H-benzimidazol-5-yl-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 124968805
1,3-benzodioxol-5-yl-[(3R)-3-(4-methyl-1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124961819
1,3-benzodioxol-5-yl-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 71837275
1,3-benzodioxol-5-yl-[(2R)-2-(2-methylpyrimidin-4-yl)morpholin-4-yl]methanone
CID 125018775
1,3-benzodioxol-5-yl-[4-(6-methylpyrazin-2-yl)piperidin-1-yl]methanone
CID 124985003
(5-methylpyrazin-2-yl)-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 175652427
[3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
CID 110618204
1,3-benzodioxol-5-yl-[(3R)-3-(4,6-dimethylpyrimidin-2-yl)oxypyrrolidin-1-yl]methanone
CID 124891027
1,3-benzodioxol-5-yl-[(3S)-3-[2-(dimethylamino)-4-pyridinyl]piperidin-1-yl]methanone
CID 124955424

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone (CID 127246578) is 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone is Cc1ccnc(C2CCN(C(=O)c3ccc4c(c3)OCO4)C2)n1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is AJISSGQFLQHHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11-4-6-18-16(19-11)13-5-7-20(9-13)17(21)12-2-3-14-15(8-12)23-10-22-14/h2-4,6,8,13H,5,7,9-10H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 311.34 g/mol, XLogP of 2.14, 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-[3-(4-methylpyrimidin-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 127246578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).