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

C44H53N5O2 — CID 170789183

IUPAC3-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
SMILESC=C=CCn1c(/C(=C/C=C\C)C(C)CC)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.CCC(C)c1ccncc1/C=C(\C)CNC
InChIInChI=1S/C30H31N3O2.C14H22N2/c1-5-8-12-23(21(4)7-3)29-32-20-26(30(34)33(29)17-9-6-2)31-19-22-15-16-28-25(18-22)24-13-10-11-14-27(24)35-28;1-5-12(3)14-6-7-16-10-13(14)8-11(2)9-15-4/h5,8-16,18,20-21,31H,2,7,17,19H2,1,3-4H3;6-8,10,12,15H,5,9H2,1-4H3/b8-5-,23-12+;11-8+
InChIKeyLVMQJXAGQKCRPE-LHFKTUIFSA-N
MW683.94 g/mol
LogP10.32
Rot. Bonds14

About 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

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 (PubChem CID 170789183) has the molecular formula C44H53N5O2 and a molecular weight of 683.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID170789183
Molecular FormulaC44H53N5O2
Molecular Weight683.94 g/mol
Exact Mass683.42
IUPAC Name3-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
SMILESC=C=CCn1c(/C(=C/C=C\C)C(C)CC)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.CCC(C)c1ccncc1/C=C(\C)CNC
InChIInChI=1S/C30H31N3O2.C14H22N2/c1-5-8-12-23(21(4)7-3)29-32-20-26(30(34)33(29)17-9-6-2)31-19-22-15-16-28-25(18-22)24-13-10-11-14-27(24)35-28;1-5-12(3)14-6-7-16-10-13(14)8-11(2)9-15-4/h5,8-16,18,20-21,31H,2,7,17,19H2,1,3-4H3;6-8,10,12,15H,5,9H2,1-4H3/b8-5-,23-12+;11-8+
InChIKeyLVMQJXAGQKCRPE-LHFKTUIFSA-N
XLogP10.32
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.94
LogP ≤ 510.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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
(E)-3-(4-butan-2-yl-3-pyridinyl)-N,2-dimethylprop-2-en-1-amine;2-[2,4-dioxo-5-(3-phenylpropylamino)-1H-pyrimidin-3-yl]acetaldehyde;ethane
CID 170789063
5-(dibenzofuran-2-ylmethylamino)-2-(4-methoxyphenyl)-3-prop-2-enylpyrimidin-4-one
CID 170790246
(E)-N,2-dimethyl-3-[4-[(2R)-3-methylbutan-2-yl]-3-pyridinyl]prop-2-en-1-amine
CID 170789194
5-(1-dibenzofuran-2-ylethylamino)-2-[(E)-2-methyl-1-sulfanylbut-1-enyl]-3-(2-oxopropyl)pyrimidin-4-one
CID 170789530
tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate
CID 170789795
tert-butyl 2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetate;2-[5-(dibenzofuran-2-ylmethylamino)-2-(3-fluoroazetidin-1-yl)-6-oxopyrimidin-1-yl]acetic acid
CID 175993589
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
2-(1-dibenzofuran-2-ylethylamino)-N-(2-fluorobenzenecarboximidoyl)-N-(2-oxoethyl)acetamide;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine
CID 170789362
5-dibenzofuran-2-yl-N,3-dimethylpentan-1-amine
CID 65304674
ethyl 2-[5-[[(1R)-1-dibenzofuran-2-ylethyl]amino]-2-(2-methylphenyl)-6-oxopyrimidin-1-yl]acetate
CID 170790132

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C=CCn1c(/C(=C/C=C\C)C(C)CC)ncc(NCc2ccc3oc4ccccc4c3c2)c1=O.CCC(C)c1ccncc1/C=C(\C)CNC.
What is the InChIKey of 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?
The InChIKey is LVMQJXAGQKCRPE-LHFKTUIFSA-N. The full InChI is InChI=1S/C30H31N3O2.C14H22N2/c1-5-8-12-23(21(4)7-3)29-32-20-26(30(34)33(29)17-9-6-2)31-19-22-15-16-28-25(18-22)24-13-10-11-14-27(24)35-28;1-5-12(3)14-6-7-16-10-13(14)8-11(2)9-15-4/h5,8-16,18,20-21,31H,2,7,17,19H2,1,3-4H3;6-8,10,12,15H,5,9H2,1-4H3/b8-5-,23-12+;11-8+.
What are the key properties of 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?
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 has a molecular weight of 683.94 g/mol, XLogP of 10.32, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170789183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).