1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

C31H37ClN6OS — CID 133179016

About 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 133179016) has the molecular formula C31H37ClN6OS and a molecular weight of 577.20 g/mol. Its IUPAC name is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 133179016
• Molecular Formula: C31H37ClN6OS
• Molecular Weight: 577.20 g/mol
• Exact Mass: 576.24
• IUPAC Name: 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: CC1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)C1
• InChI: InChI=1S/C31H37ClN6OS/c1-22-6-5-13-37(18-22)27-17-28(38-19-23-7-2-3-8-24(23)20-38)35-29(34-27)36-30(40)33-21-31(11-14-39-15-12-31)25-9-4-10-26(32)16-25/h2-4,7-10,16-17,22H,5-6,11-15,18-21H2,1H3,(H2,33,34,35,36,40)
• InChIKey: PFTHEYRMCMWAJO-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 65.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.20
LogP ≤ 5	5.92
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-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea (CID 133179016) is 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is CC1CCCN(c2cc(N3Cc4ccccc4C3)nc(NC(=S)NCC3(c4cccc(Cl)c4)CCOCC3)n2)C1.

What is the InChIKey of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

The InChIKey is PFTHEYRMCMWAJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN6OS/c1-22-6-5-13-37(18-22)27-17-28(38-19-23-7-2-3-8-24(23)20-38)35-29(34-27)36-30(40)33-21-31(11-14-39-15-12-31)25-9-4-10-26(32)16-25/h2-4,7-10,16-17,22H,5-6,11-15,18-21H2,1H3,(H2,33,34,35,36,40).

What are the key properties of 1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea?

1-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-3-[4-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 577.20 g/mol, XLogP of 5.92, 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-(1,3-dihydroisoindol-2-yl)-6-(3-methylpiperidin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 133179016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).