[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

C20H21N3O2 — CID 110259339

IUPAC[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc(C)nc(C2CCN(C(=O)c3ccc4oc(C)cc4c3)C2)n1
InChIInChI=1S/C20H21N3O2/c1-12-8-13(2)22-19(21-12)16-6-7-23(11-16)20(24)15-4-5-18-17(10-15)9-14(3)25-18/h4-5,8-10,16H,6-7,11H2,1-3H3
InChIKeyQVBBPKOJQJHMFO-UHFFFAOYSA-N
MW335.41 g/mol
LogP3.78
Rot. Bonds2

About [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone

[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (PubChem CID 110259339) 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]-(2-methyl-1-benzofuran-5-yl)methanone.

Molecular Properties

Compound Name[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
PubChem CID110259339
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
SMILESCc1cc(C)nc(C2CCN(C(=O)c3ccc4oc(C)cc4c3)C2)n1
InChIInChI=1S/C20H21N3O2/c1-12-8-13(2)22-19(21-12)16-6-7-23(11-16)20(24)15-4-5-18-17(10-15)9-14(3)25-18/h4-5,8-10,16H,6-7,11H2,1-3H3
InChIKeyQVBBPKOJQJHMFO-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

(2-methyl-1-benzofuran-5-yl)-[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]methanone
CID 124969462
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-thiophen-3-ylmethanone
CID 175652473
(2-methyl-1-benzofuran-5-yl)-[3-(1-methylimidazol-2-yl)piperidin-1-yl]methanone
CID 72864618
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 110259313
(2-methyl-1-benzofuran-5-yl)-[3-(6-phenyl-2-pyridinyl)piperidin-1-yl]methanone
CID 110089978
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
6-[(3S)-1-(2-methyl-1-benzofuran-5-carbonyl)piperidin-3-yl]-1H-pyrimidin-2-one
CID 124942458
[(3S)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone
CID 95897770
3-methyl-5-[(3S)-3-(4-methylpyrimidin-2-yl)pyrrolidine-1-carbonyl]-1,3-benzoxazol-2-one
CID 124994695
[(3R)-3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(1-ethylpyrazol-4-yl)methanone
CID 124953187
(6-hydroxy-1,4-oxazepan-4-yl)-(2-methyl-1-benzofuran-5-yl)methanone
CID 74231738

Frequently Asked Questions

What is the IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The IUPAC name of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone (CID 110259339) is [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone.
What is the SMILES notation for [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The canonical SMILES for [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone is Cc1cc(C)nc(C2CCN(C(=O)c3ccc4oc(C)cc4c3)C2)n1.
What is the InChIKey of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
The InChIKey is QVBBPKOJQJHMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-12-8-13(2)22-19(21-12)16-6-7-23(11-16)20(24)15-4-5-18-17(10-15)9-14(3)25-18/h4-5,8-10,16H,6-7,11H2,1-3H3.
What are the key properties of [3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-yl)methanone?
[3-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-1-yl]-(2-methyl-1-benzofuran-5-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]-(2-methyl-1-benzofuran-5-yl)methanone is sourced from PubChem (CID 110259339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).