butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one

C36H46N4O — CID 170789225

IUPACbutane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(-c2ccccc2)ncc(-c2ccccc2)c1=O.CCCC.CCCc1ccncc1/C=C(\C)CNC
InChIInChI=1S/C19H16N2O.C13H20N2.C4H10/c1-2-13-21-18(16-11-7-4-8-12-16)20-14-17(19(21)22)15-9-5-3-6-10-15;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;1-3-4-2/h2-12,14H,1,13H2;6-8,10,14H,4-5,9H2,1-3H3;3-4H2,1-2H3/b;11-8+;
InChIKeyYFFHWMDCDIFYDN-GRQPBFIBSA-N
MW550.79 g/mol
LogP8.23
Rot. Bonds10

About butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one

butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one (PubChem CID 170789225) has the molecular formula C36H46N4O and a molecular weight of 550.79 g/mol. Its IUPAC name is butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one.

Molecular Properties

Compound Namebutane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one
PubChem CID170789225
Molecular FormulaC36H46N4O
Molecular Weight550.79 g/mol
Exact Mass550.37
IUPAC Namebutane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one
SMILESC=CCn1c(-c2ccccc2)ncc(-c2ccccc2)c1=O.CCCC.CCCc1ccncc1/C=C(\C)CNC
InChIInChI=1S/C19H16N2O.C13H20N2.C4H10/c1-2-13-21-18(16-11-7-4-8-12-16)20-14-17(19(21)22)15-9-5-3-6-10-15;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;1-3-4-2/h2-12,14H,1,13H2;6-8,10,14H,4-5,9H2,1-3H3;3-4H2,1-2H3/b;11-8+;
InChIKeyYFFHWMDCDIFYDN-GRQPBFIBSA-N
XLogP8.23
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.79
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one?
The IUPAC name of 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) is butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one.
What is the SMILES notation for butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one?
The canonical SMILES for butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one is C=CCn1c(-c2ccccc2)ncc(-c2ccccc2)c1=O.CCCC.CCCc1ccncc1/C=C(\C)CNC.
What is the InChIKey of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one?
The InChIKey is YFFHWMDCDIFYDN-GRQPBFIBSA-N. The full InChI is InChI=1S/C19H16N2O.C13H20N2.C4H10/c1-2-13-21-18(16-11-7-4-8-12-16)20-14-17(19(21)22)15-9-5-3-6-10-15;1-4-5-12-6-7-15-10-13(12)8-11(2)9-14-3;1-3-4-2/h2-12,14H,1,13H2;6-8,10,14H,4-5,9H2,1-3H3;3-4H2,1-2H3/b;11-8+;.
What are the key properties of butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one?
butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one has a molecular weight of 550.79 g/mol, XLogP of 8.23, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(E)-N,2-dimethyl-3-(4-propyl-3-pyridinyl)prop-2-en-1-amine;2,5-diphenyl-3-prop-2-enylpyrimidin-4-one is sourced from PubChem (CID 170789225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).