1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea

C30H35ClN6O2S — CID 100789561

About 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (PubChem CID 100789561) has the molecular formula C30H35ClN6O2S and a molecular weight of 579.17 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
• PubChem CID: 100789561
• Molecular Formula: C30H35ClN6O2S
• Molecular Weight: 579.17 g/mol
• Exact Mass: 578.22
• IUPAC Name: 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea
• SMILES: S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1
• InChI: InChI=1S/C30H35ClN6O2S/c31-25-7-5-24(6-8-25)30(10-15-38-16-11-30)21-32-29(40)35-28-33-26(36-13-17-39-18-14-36)19-27(34-28)37-12-9-22-3-1-2-4-23(22)20-37/h1-8,19H,9-18,20-21H2,(H2,32,33,34,35,40)
• InChIKey: UBFUCYRBEYGKJO-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 74.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.17
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea (CID 100789561) is 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is S=C(NCC1(c2ccc(Cl)cc2)CCOCC1)Nc1nc(N2CCOCC2)cc(N2CCc3ccccc3C2)n1.

What is the InChIKey of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

The InChIKey is UBFUCYRBEYGKJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O2S/c31-25-7-5-24(6-8-25)30(10-15-38-16-11-30)21-32-29(40)35-28-33-26(36-13-17-39-18-14-36)19-27(34-28)37-12-9-22-3-1-2-4-23(22)20-37/h1-8,19H,9-18,20-21H2,(H2,32,33,34,35,40).

What are the key properties of 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea?

1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea has a molecular weight of 579.17 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(4-chlorophenyl)oxan-4-yl]methyl]-3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-morpholin-4-ylpyrimidin-2-yl]thiourea is sourced from PubChem (CID 100789561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).