1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

C30H37N7O4 — CID 145134728

About 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea

1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (PubChem CID 145134728) has the molecular formula C30H37N7O4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

Molecular Properties

• Compound Name: 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
• PubChem CID: 145134728
• Molecular Formula: C30H37N7O4
• Molecular Weight: 559.67 g/mol
• Exact Mass: 559.29
• IUPAC Name: 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea
• SMILES: [H]/N=C(/c1nc(-c2ccc(NC(=O)NCCO)cc2)nc(N2CCOCC2)c1O)C1CCN(Cc2ccccc2)CC1
• InChI: InChI=1S/C30H37N7O4/c31-25(22-10-13-36(14-11-22)20-21-4-2-1-3-5-21)26-27(39)29(37-15-18-41-19-16-37)35-28(34-26)23-6-8-24(9-7-23)33-30(40)32-12-17-38/h1-9,22,31,38-39H,10-20H2,(H2,32,33,40)/b31-25+
• InChIKey: MKPORHVJCDACPD-QCKNELIISA-N
• XLogP: 3.08
• TPSA: 146.93 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.67
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

The IUPAC name of 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea (CID 145134728) is 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea.

What is the SMILES notation for 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

The canonical SMILES for 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is [H]/N=C(/c1nc(-c2ccc(NC(=O)NCCO)cc2)nc(N2CCOCC2)c1O)C1CCN(Cc2ccccc2)CC1.

What is the InChIKey of 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

The InChIKey is MKPORHVJCDACPD-QCKNELIISA-N. The full InChI is InChI=1S/C30H37N7O4/c31-25(22-10-13-36(14-11-22)20-21-4-2-1-3-5-21)26-27(39)29(37-15-18-41-19-16-37)35-28(34-26)23-6-8-24(9-7-23)33-30(40)32-12-17-38/h1-9,22,31,38-39H,10-20H2,(H2,32,33,40)/b31-25+.

What are the key properties of 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea?

1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea has a molecular weight of 559.67 g/mol, XLogP of 3.08, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-(1-benzylpiperidine-4-carboximidoyl)-5-hydroxy-6-morpholin-4-ylpyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)urea is sourced from PubChem (CID 145134728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).