2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane

C30H48N4O3S — CID 142840640

About 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane

2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane (PubChem CID 142840640) has the molecular formula C30H48N4O3S and a molecular weight of 544.81 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane.

Molecular Properties

• Compound Name: 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane
• PubChem CID: 142840640
• Molecular Formula: C30H48N4O3S
• Molecular Weight: 544.81 g/mol
• Exact Mass: 544.34
• IUPAC Name: 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane
• SMILES: C=C(/C(=C(\NC)C1CCN(C(=O)CO)CC1)c1ccncn1)c1ccc(C)cc1.CCC(C)C.CO.CS
• InChI: InChI=1S/C23H28N4O2.C5H12.CH4O.CH4S/c1-16-4-6-18(7-5-16)17(2)22(20-8-11-25-15-26-20)23(24-3)19-9-12-27(13-10-19)21(29)14-28;1-4-5(2)3;2*1-2/h4-8,11,15,19,24,28H,2,9-10,12-14H2,1,3H3;5H,4H2,1-3H3;2*2H,1H3/b23-22+
• InChIKey: UMFALQIDZNYQDM-DQUNTQLESA-N
• XLogP: 4.87
• TPSA: 98.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.81
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane?

The IUPAC name of 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane (CID 142840640) is 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane.

What is the SMILES notation for 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane?

The canonical SMILES for 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane is C=C(/C(=C(\NC)C1CCN(C(=O)CO)CC1)c1ccncn1)c1ccc(C)cc1.CCC(C)C.CO.CS.

What is the InChIKey of 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane?

The InChIKey is UMFALQIDZNYQDM-DQUNTQLESA-N. The full InChI is InChI=1S/C23H28N4O2.C5H12.CH4O.CH4S/c1-16-4-6-18(7-5-16)17(2)22(20-8-11-25-15-26-20)23(24-3)19-9-12-27(13-10-19)21(29)14-28;1-4-5(2)3;2*1-2/h4-8,11,15,19,24,28H,2,9-10,12-14H2,1,3H3;5H,4H2,1-3H3;2*2H,1H3/b23-22+;;;.

What are the key properties of 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane?

2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane has a molecular weight of 544.81 g/mol, XLogP of 4.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-1-[4-[(1E)-1-(methylamino)-3-(4-methylphenyl)-2-pyrimidin-4-ylbuta-1,3-dienyl]piperidin-1-yl]ethanone;methanethiol;methanol;2-methylbutane is sourced from PubChem (CID 142840640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).