4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol

C23H28N4O — CID 143258541

IUPAC4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
SMILES[H]/N=C(\CCC)c1nc(/C(C=C)=C/C=C\C)nc(-c2ccc(O)c(C)c2)c1NC
InChIInChI=1S/C23H28N4O/c1-6-9-11-16(8-3)23-26-20(17-12-13-19(28)15(4)14-17)22(25-5)21(27-23)18(24)10-7-2/h6,8-9,11-14,24-25,28H,3,7,10H2,1-2,4-5H3/b9-6-,16-11+,24-18+
InChIKeyONHHTQJAFFDJDQ-JVBBXXMFSA-N
MW376.50 g/mol
LogP5.51
Rot. Bonds8

About 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol

4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol (PubChem CID 143258541) has the molecular formula C23H28N4O and a molecular weight of 376.50 g/mol. Its IUPAC name is 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol.

Molecular Properties

Compound Name4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
PubChem CID143258541
Molecular FormulaC23H28N4O
Molecular Weight376.50 g/mol
Exact Mass376.23
IUPAC Name4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol
SMILES[H]/N=C(\CCC)c1nc(/C(C=C)=C/C=C\C)nc(-c2ccc(O)c(C)c2)c1NC
InChIInChI=1S/C23H28N4O/c1-6-9-11-16(8-3)23-26-20(17-12-13-19(28)15(4)14-17)22(25-5)21(27-23)18(24)10-7-2/h6,8-9,11-14,24-25,28H,3,7,10H2,1-2,4-5H3/b9-6-,16-11+,24-18+
InChIKeyONHHTQJAFFDJDQ-JVBBXXMFSA-N
XLogP5.51
TPSA81.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.50
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
The IUPAC name of 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol (CID 143258541) is 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol.
What is the SMILES notation for 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
The canonical SMILES for 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol is [H]/N=C(\CCC)c1nc(/C(C=C)=C/C=C\C)nc(-c2ccc(O)c(C)c2)c1NC.
What is the InChIKey of 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
The InChIKey is ONHHTQJAFFDJDQ-JVBBXXMFSA-N. The full InChI is InChI=1S/C23H28N4O/c1-6-9-11-16(8-3)23-26-20(17-12-13-19(28)15(4)14-17)22(25-5)21(27-23)18(24)10-7-2/h6,8-9,11-14,24-25,28H,3,7,10H2,1-2,4-5H3/b9-6-,16-11+,24-18+.
What are the key properties of 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol?
4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol has a molecular weight of 376.50 g/mol, XLogP of 5.51, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-butanimidoyl-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-5-(methylamino)pyrimidin-4-yl]-2-methylphenol is sourced from PubChem (CID 143258541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).