1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C20H26N4O3 — CID 42961032

IUPAC1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CCCNc2ncccn2)c1
InChIInChI=1S/C20H26N4O3/c1-26-15-8-9-18(27-2)16(14-15)17-6-4-13-24(17)19(25)7-3-10-21-20-22-11-5-12-23-20/h5,8-9,11-12,14,17H,3-4,6-7,10,13H2,1-2H3,(H,21,22,23)
InChIKeyARQJXYJDEXBFEJ-UHFFFAOYSA-N
MW370.45 g/mol
LogP3.05
Rot. Bonds8

About 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 42961032) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID42961032
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCOc1ccc(OC)c(C2CCCN2C(=O)CCCNc2ncccn2)c1
InChIInChI=1S/C20H26N4O3/c1-26-15-8-9-18(27-2)16(14-15)17-6-4-13-24(17)19(25)7-3-10-21-20-22-11-5-12-23-20/h5,8-9,11-12,14,17H,3-4,6-7,10,13H2,1-2H3,(H,21,22,23)
InChIKeyARQJXYJDEXBFEJ-UHFFFAOYSA-N
XLogP3.05
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethanone
CID 8595261
2-[4-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364471
2-[4-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 29364468
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-3-methylbenzamide
CID 43016179
N-[3-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 46525350
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
3-[[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-methylamino]propanoic acid
CID 119912252
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013679
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 26817398
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-3-(tetrazol-1-yl)propan-1-one
CID 46969857

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 42961032) is 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is COc1ccc(OC)c(C2CCCN2C(=O)CCCNc2ncccn2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is ARQJXYJDEXBFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-26-15-8-9-18(27-2)16(14-15)17-6-4-13-24(17)19(25)7-3-10-21-20-22-11-5-12-23-20/h5,8-9,11-12,14,17H,3-4,6-7,10,13H2,1-2H3,(H,21,22,23).
What are the key properties of 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 370.45 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 42961032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).