[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

C20H21N3O2 — CID 110259313

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1cc(C)nc(C2CCN(C(=O)c3oc4ccccc4c3C)C2)n1
InChIInChI=1S/C20H21N3O2/c1-12-10-13(2)22-19(21-12)15-8-9-23(11-15)20(24)18-14(3)16-6-4-5-7-17(16)25-18/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyGAMWOCRVGWEKIR-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.78
Rot. Bonds2

About [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone

[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 110259313) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID110259313
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCc1cc(C)nc(C2CCN(C(=O)c3oc4ccccc4c3C)C2)n1
InChIInChI=1S/C20H21N3O2/c1-12-10-13(2)22-19(21-12)15-8-9-23(11-15)20(24)18-14(3)16-6-4-5-7-17(16)25-18/h4-7,10,15H,8-9,11H2,1-3H3
InChIKeyGAMWOCRVGWEKIR-UHFFFAOYSA-N
XLogP3.78
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
(3-methyl-1-benzofuran-2-yl)-[3-(6-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl)pyrrolidin-1-yl]methanone
CID 110241543
(3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 16676076
[3-[1-(3-methyl-1-benzofuran-2-carbonyl)piperidin-4-yl]-1,2-oxazol-5-yl]-(3-methylpiperidin-1-yl)methanone
CID 110228843
[3-(aminomethyl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 119487178
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 110259339
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 8751835
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-(5-methyl-1H-imidazol-2-yl)piperidin-1-yl]methanone
CID 124970480
[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 9291499
1-[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]ethanone
CID 110269232
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 110259313) is [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is Cc1cc(C)nc(C2CCN(C(=O)c3oc4ccccc4c3C)C2)n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is GAMWOCRVGWEKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-10-13(2)22-19(21-12)15-8-9-23(11-15)20(24)18-14(3)16-6-4-5-7-17(16)25-18/h4-7,10,15H,8-9,11H2,1-3H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 110259313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).