1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

C27H37ClN6OS — CID 100789790

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (PubChem CID 100789790) has the molecular formula C27H37ClN6OS and a molecular weight of 529.15 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100789790
• Molecular Formula: C27H37ClN6OS
• Molecular Weight: 529.15 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea
• SMILES: C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1
• InChI: InChI=1S/C27H37ClN6OS/c1-20-7-2-3-14-34(20)24-18-23(33-12-4-5-13-33)30-25(31-24)32-26(36)29-19-27(10-15-35-16-11-27)21-8-6-9-22(28)17-21/h6,8-9,17-18,20H,2-5,7,10-16,19H2,1H3,(H2,29,30,31,32,36)/t20-/m0/s1
• InChIKey: BZBLZUVSKUOFGP-FQEVSTJZSA-N
• XLogP: 5.14
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.15
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea (CID 100789790) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is C[C@H]1CCCCN1c1cc(N2CCCC2)nc(NC(=S)NCC2(c3cccc(Cl)c3)CCOCC2)n1.

What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

The InChIKey is BZBLZUVSKUOFGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H37ClN6OS/c1-20-7-2-3-14-34(20)24-18-23(33-12-4-5-13-33)30-25(31-24)32-26(36)29-19-27(10-15-35-16-11-27)21-8-6-9-22(28)17-21/h6,8-9,17-18,20H,2-5,7,10-16,19H2,1H3,(H2,29,30,31,32,36)/t20-/m0/s1.

What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea?

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea has a molecular weight of 529.15 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-pyrrolidin-1-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).