5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one

C26H27N3O3S — CID 170789530

IUPAC5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
SMILESCC/C(C)=C(/S)c1ncc(NC(C)c2ccc3oc4ccccc4c3c2)c(=O)n1CC(C)=O
InChIInChI=1S/C26H27N3O3S/c1-5-15(2)24(33)25-27-13-21(26(31)29(25)14-16(3)30)28-17(4)18-10-11-23-20(12-18)19-8-6-7-9-22(19)32-23/h6-13,17,28,33H,5,14H2,1-4H3/b24-15+
InChIKeyQTFCLLTXRQUHPD-BUVRLJJBSA-N
MW461.59 g/mol
LogP5.98
Rot. Bonds7

About 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one

5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one (PubChem CID 170789530) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
PubChem CID170789530
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
SMILESCC/C(C)=C(/S)c1ncc(NC(C)c2ccc3oc4ccccc4c3c2)c(=O)n1CC(C)=O
InChIInChI=1S/C26H27N3O3S/c1-5-15(2)24(33)25-27-13-21(26(31)29(25)14-16(3)30)28-17(4)18-10-11-23-20(12-18)19-8-6-7-9-22(19)32-23/h6-13,17,28,33H,5,14H2,1-4H3/b24-15+
InChIKeyQTFCLLTXRQUHPD-BUVRLJJBSA-N
XLogP5.98
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
CID 170790132
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(methoxymethyl)-6-oxopyrimidin-1-yl]acetate
CID 175993636
butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
CID 175993414
3-(2-cyclobutylideneethyl)-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789625
butyl 4-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-6-oxopyrimidin-2-yl]piperazine-1-carboxylate
CID 175993501
tert-butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-[1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]pyrimidin-1-yl]acetate
CID 176891349
2-[(1E,3E)-1-aminohexa-1,3-dien-2-yl]-3-[2-[[(E)-3-[4-[(2R)-butan-2-yl]-3-pyridinyl]-2-methylprop-2-enyl]amino]prop-2-enyl]-5-(1-dibenzofuran-2-ylethylamino)pyrimidin-4-one
CID 170789464
N-[[1-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-fluorophenyl)-6-oxopyrimidin-1-yl]-3-fluoropyrrolo[3,2-c]pyridin-2-yl]methyl]acetamide
CID 170789062
3-[(2S)-1-cyclopropylidenepropan-2-yl]-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789374
N-(1-dibenzofuran-2-ylethyl)hydroxylamine
CID 14234879
tert-butyl 2-[2-[4-(7-azidoheptoxy)phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]acetate
CID 170789121
tert-butyl 2-[3-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-morpholin-4-yl-2-oxopyrazin-1-yl]acetate
CID 175993644

Frequently Asked Questions

What is the IUPAC name of 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one?
The IUPAC name of 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one (CID 170789530) is 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one.
What is the SMILES notation for 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one?
The canonical SMILES for 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one is CC/C(C)=C(/S)c1ncc(NC(C)c2ccc3oc4ccccc4c3c2)c(=O)n1CC(C)=O.
What is the InChIKey of 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one?
The InChIKey is QTFCLLTXRQUHPD-BUVRLJJBSA-N. The full InChI is InChI=1S/C26H27N3O3S/c1-5-15(2)24(33)25-27-13-21(26(31)29(25)14-16(3)30)28-17(4)18-10-11-23-20(12-18)19-8-6-7-9-22(19)32-23/h6-13,17,28,33H,5,14H2,1-4H3/b24-15+.
What are the key properties of 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one?
5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one has a molecular weight of 461.59 g/mol, XLogP of 5.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one is sourced from PubChem (CID 170789530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).