[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone

C22H23N3O2 — CID 70768765

IUPAC[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCCCC2c2ccco2)c(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O2/c1-16-23-15-18(21(24-16)17-9-4-2-5-10-17)22(26)25-13-7-3-6-11-19(25)20-12-8-14-27-20/h2,4-5,8-10,12,14-15,19H,3,6-7,11,13H2,1H3
InChIKeyHNEBTVLKCYLCQG-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.80
Rot. Bonds3

About [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone

[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone (PubChem CID 70768765) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
PubChem CID70768765
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
SMILESCc1ncc(C(=O)N2CCCCCC2c2ccco2)c(-c2ccccc2)n1
InChIInChI=1S/C22H23N3O2/c1-16-23-15-18(21(24-16)17-9-4-2-5-10-17)22(26)25-13-7-3-6-11-19(25)20-12-8-14-27-20/h2,4-5,8-10,12,14-15,19H,3,6-7,11,13H2,1H3
InChIKeyHNEBTVLKCYLCQG-UHFFFAOYSA-N
XLogP4.80
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-2-[2-(dimethylamino)ethyl]piperidin-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone
CID 95861478
5-[2-(furan-2-yl)azepane-1-carbonyl]pyridine-2-carboxylic acid
CID 119136063
5-[(2S)-2-(furan-2-yl)azepane-1-carbonyl]-1H-pyrazin-2-one
CID 97210433
(6-chloropyrazin-2-yl)-[2-(furan-2-yl)azepan-1-yl]methanone
CID 102562615
[2-(furan-2-yl)azepan-1-yl]-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]methanone
CID 74231471
4-[2-(furan-2-yl)pyrrolidine-1-carbonyl]cyclohexane-1-carboxylic acid
CID 120674179
(2R)-N-(2,5-dimethyl-1,2,4-triazol-3-yl)-2-(furan-2-yl)azepane-1-carboxamide
CID 100665143
(1S,4S)-5-(2-methyl-4-phenylpyrimidine-5-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
CID 146044886
[(2S)-2-(furan-2-yl)azepan-1-yl]-[2-(1,2,4-triazol-1-yl)phenyl]methanone
CID 97126729
6-[(2R)-2-(furan-2-yl)pyrrolidine-1-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98350659
[(2R)-2-(furan-2-yl)azepan-1-yl]-[3-(1-propan-2-ylimidazol-2-yl)phenyl]methanone
CID 125177371
[(2S)-2-(furan-2-yl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 51550762

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone (CID 70768765) is [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone is Cc1ncc(C(=O)N2CCCCCC2c2ccco2)c(-c2ccccc2)n1.
What is the InChIKey of [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
The InChIKey is HNEBTVLKCYLCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-16-23-15-18(21(24-16)17-9-4-2-5-10-17)22(26)25-13-7-3-6-11-19(25)20-12-8-14-27-20/h2,4-5,8-10,12,14-15,19H,3,6-7,11,13H2,1H3.
What are the key properties of [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone?
[2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone has a molecular weight of 361.45 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-yl)azepan-1-yl]-(2-methyl-4-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 70768765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).