2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine

C56H80N6O2 — CID 170790020

IUPAC2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
SMILESC=CCn1c(-c2ccc(CCCCCCCCN)cc2)ncc(NC(C)c2ccc3oc4ccccc4c3c2)c1=O.CCCC.CCCC.CNC/C(C)=C/c1cnccc1C(C)C
InChIInChI=1S/C35H40N4O2.C13H20N2.2C4H10/c1-3-22-39-34(27-17-15-26(16-18-27)12-8-6-4-5-7-11-21-36)37-24-31(35(39)40)38-25(2)28-19-20-33-30(23-28)29-13-9-10-14-32(29)41-33;1-10(2)13-5-6-15-9-12(13)7-11(3)8-14-4;2*1-3-4-2/h3,9-10,13-20,23-25,38H,1,4-8,11-12,21-22,36H2,2H3;5-7,9-10,14H,8H2,1-4H3;2*3-4H2,1-2H3/b;11-7+;;
InChIKeyDOSPDDZNMRFZDA-XEPXAEGGSA-N
MW869.30 g/mol
LogP14.45
Rot. Bonds20

About 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine

2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine (PubChem CID 170790020) has the molecular formula C56H80N6O2 and a molecular weight of 869.30 g/mol. Its IUPAC name is 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine.

Molecular Properties

Compound Name2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
PubChem CID170790020
Molecular FormulaC56H80N6O2
Molecular Weight869.30 g/mol
Exact Mass868.63
IUPAC Name2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
SMILESC=CCn1c(-c2ccc(CCCCCCCCN)cc2)ncc(NC(C)c2ccc3oc4ccccc4c3c2)c1=O.CCCC.CCCC.CNC/C(C)=C/c1cnccc1C(C)C
InChIInChI=1S/C35H40N4O2.C13H20N2.2C4H10/c1-3-22-39-34(27-17-15-26(16-18-27)12-8-6-4-5-7-11-21-36)37-24-31(35(39)40)38-25(2)28-19-20-33-30(23-28)29-13-9-10-14-32(29)41-33;1-10(2)13-5-6-15-9-12(13)7-11(3)8-14-4;2*1-3-4-2/h3,9-10,13-20,23-25,38H,1,4-8,11-12,21-22,36H2,2H3;5-7,9-10,14H,8H2,1-4H3;2*3-4H2,1-2H3/b;11-7+;;
InChIKeyDOSPDDZNMRFZDA-XEPXAEGGSA-N
XLogP14.45
TPSA111.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.30
LogP ≤ 514.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[5-[3-(4-cyclopropylphenyl)propylamino]-6-oxo-2-phenylpyrimidin-1-yl]acetaldehyde;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine
CID 170789470
3-buta-2,3-dienyl-5-(dibenzofuran-2-ylmethylamino)-2-[(4E,6Z)-3-methylocta-4,6-dien-4-yl]pyrimidin-4-one;(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine
CID 170789183
butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one
CID 170789225
butyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxo-2-(1H-pyrazol-4-yl)pyrimidin-1-yl]acetate
CID 175993414
5-(dibenzofuran-2-ylmethylamino)-2-(4-methoxyphenyl)-3-prop-2-enylpyrimidin-4-one
CID 170790246
buta-1,3-diene;butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;ethane;5-(methylamino)-2-phenyl-3-prop-2-enylpyrimidin-4-one;(2-oxoethanimidoyl) benzenecarboximidate
CID 170789499
ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
CID 170790132
3-(2-cyclobutylideneethyl)-5-(1-dibenzofuran-2-ylethylamino)-2-(2-fluorophenyl)pyrimidin-4-one
CID 170789625
2-[2-[4-[[(3R,3aR,6R,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]phenyl]-5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-6-oxopyrimidin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 170789667
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
5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
CID 170789530

Frequently Asked Questions

What is the IUPAC name of 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?
The IUPAC name of 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine (CID 170790020) is 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine.
What is the SMILES notation for 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?
The canonical SMILES for 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine is C=CCn1c(-c2ccc(CCCCCCCCN)cc2)ncc(NC(C)c2ccc3oc4ccccc4c3c2)c1=O.CCCC.CCCC.CNC/C(C)=C/c1cnccc1C(C)C.
What is the InChIKey of 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?
The InChIKey is DOSPDDZNMRFZDA-XEPXAEGGSA-N. The full InChI is InChI=1S/C35H40N4O2.C13H20N2.2C4H10/c1-3-22-39-34(27-17-15-26(16-18-27)12-8-6-4-5-7-11-21-36)37-24-31(35(39)40)38-25(2)28-19-20-33-30(23-28)29-13-9-10-14-32(29)41-33;1-10(2)13-5-6-15-9-12(13)7-11(3)8-14-4;2*1-3-4-2/h3,9-10,13-20,23-25,38H,1,4-8,11-12,21-22,36H2,2H3;5-7,9-10,14H,8H2,1-4H3;2*3-4H2,1-2H3/b;11-7+;;.
What are the key properties of 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine?
2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine has a molecular weight of 869.30 g/mol, XLogP of 14.45, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(8-aminooctyl)phenyl]-5-(1-dibenzofuran-2-ylethylamino)-3-prop-2-enylpyrimidin-4-one;butane;(E)-N,2-dimethyl-3-(4-propan-2-yl-3-pyridinyl)prop-2-en-1-amine is sourced from PubChem (CID 170790020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).