1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

C27H33N7OS — CID 100783775

About 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea

1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (PubChem CID 100783775) has the molecular formula C27H33N7OS and a molecular weight of 503.68 g/mol. Its IUPAC name is 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
• PubChem CID: 100783775
• Molecular Formula: C27H33N7OS
• Molecular Weight: 503.68 g/mol
• Exact Mass: 503.25
• IUPAC Name: 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea
• SMILES: COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1
• InChI: InChI=1S/C27H33N7OS/c1-35-25-19-24(34-17-15-33(16-18-34)22-7-3-2-4-8-22)29-26(30-25)31-27(36)28-20-21-9-11-23(12-10-21)32-13-5-6-14-32/h2-4,7-12,19H,5-6,13-18,20H2,1H3,(H2,28,29,30,31,36)
• InChIKey: KYWXCDCWWAFRFI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 68.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.68
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?

The IUPAC name of 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea (CID 100783775) is 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea.

What is the SMILES notation for 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?

The canonical SMILES for 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is COc1cc(N2CCN(c3ccccc3)CC2)nc(NC(=S)NCc2ccc(N3CCCC3)cc2)n1.

What is the InChIKey of 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?

The InChIKey is KYWXCDCWWAFRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7OS/c1-35-25-19-24(34-17-15-33(16-18-34)22-7-3-2-4-8-22)29-26(30-25)31-27(36)28-20-21-9-11-23(12-10-21)32-13-5-6-14-32/h2-4,7-12,19H,5-6,13-18,20H2,1H3,(H2,28,29,30,31,36).

What are the key properties of 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea?

1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea has a molecular weight of 503.68 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]-3-[(4-pyrrolidin-1-ylphenyl)methyl]thiourea is sourced from PubChem (CID 100783775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).