5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

C21H29N3O3 — CID 136527257

IUPAC5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C2CCCCCN2C(=O)CCc2c(C)nc(C)[nH]c2=O)o1
InChIInChI=1S/C21H29N3O3/c1-4-16-9-11-19(27-16)18-8-6-5-7-13-24(18)20(25)12-10-17-14(2)22-15(3)23-21(17)26/h9,11,18H,4-8,10,12-13H2,1-3H3,(H,22,23,26)
InChIKeyNMYVZTPVSMKFMS-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.62
Rot. Bonds5

About 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one

5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (PubChem CID 136527257) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
PubChem CID136527257
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C2CCCCCN2C(=O)CCc2c(C)nc(C)[nH]c2=O)o1
InChIInChI=1S/C21H29N3O3/c1-4-16-9-11-19(27-16)18-8-6-5-7-13-24(18)20(25)12-10-17-14(2)22-15(3)23-21(17)26/h9,11,18H,4-8,10,12-13H2,1-3H3,(H,22,23,26)
InChIKeyNMYVZTPVSMKFMS-UHFFFAOYSA-N
XLogP3.62
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[2-(5-ethylfuran-2-yl)azepan-1-yl]propan-1-one
CID 56794218
2,4-dimethyl-5-[3-oxo-3-[(2R)-2-thiophen-3-ylpyrrolidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136804359
1-[(2R)-2-(5-ethylfuran-2-yl)azepan-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
CID 95633128
2,4-dimethyl-5-[3-oxo-3-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]propyl]-1H-pyrimidin-6-one
CID 136885611
(3aR,7aR)-2-[2-[(2S)-2-(5-ethylfuran-2-yl)azepan-1-yl]-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124730747
1-[(2R)-2-(5-methylfuran-2-yl)azepan-1-yl]-3-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95981062
5-[3-[2-(4-fluorophenyl)pyrrolidin-1-yl]-3-oxopropyl]-4-methyl-2-methylsulfanyl-1H-pyrimidin-6-one
CID 137316825
1-bicyclo[1.1.0]butanyl-[2-(5-ethylfuran-2-yl)azepan-1-yl]methanone
CID 167774935
2-(3,5-dimethylpyrazol-1-yl)-1-[2-(5-ethylfuran-2-yl)pyrrolidin-1-yl]ethanone
CID 136526405
2-[(2S)-1-[3-(3-ethoxy-1,2-oxazol-5-yl)propanoyl]pyrrolidin-2-yl]-5-ethyl-4-methyl-1H-pyrimidin-6-one
CID 136734978
5-[2-[(2R)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903628
5-[2-[(2S)-2-(3,4-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2,4-dimethyl-1H-pyrimidin-6-one
CID 136903627

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one (CID 136527257) is 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is CCc1ccc(C2CCCCCN2C(=O)CCc2c(C)nc(C)[nH]c2=O)o1.
What is the InChIKey of 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
The InChIKey is NMYVZTPVSMKFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-4-16-9-11-19(27-16)18-8-6-5-7-13-24(18)20(25)12-10-17-14(2)22-15(3)23-21(17)26/h9,11,18H,4-8,10,12-13H2,1-3H3,(H,22,23,26).
What are the key properties of 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one?
5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one has a molecular weight of 371.48 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-(5-ethylfuran-2-yl)azepan-1-yl]-3-oxopropyl]-2,4-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136527257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).