1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

C25H35N5OS — CID 100787782

About 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea

1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (PubChem CID 100787782) has the molecular formula C25H35N5OS and a molecular weight of 453.66 g/mol. Its IUPAC name is 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

Molecular Properties

• Compound Name: 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
• PubChem CID: 100787782
• Molecular Formula: C25H35N5OS
• Molecular Weight: 453.66 g/mol
• Exact Mass: 453.26
• IUPAC Name: 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea
• SMILES: COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1
• InChI: InChI=1S/C25H35N5OS/c1-19-11-7-10-16-30(19)21-17-22(31-2)28-23(27-21)29-24(32)26-18-25(14-8-4-9-15-25)20-12-5-3-6-13-20/h3,5-6,12-13,17,19H,4,7-11,14-16,18H2,1-2H3,(H2,26,27,28,29,32)/t19-/m0/s1
• InChIKey: DVMWKEKOOOVJGR-IBGZPJMESA-N
• XLogP: 5.05
• TPSA: 62.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.66
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?

The IUPAC name of 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea (CID 100787782) is 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea.

What is the SMILES notation for 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?

The canonical SMILES for 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is COc1cc(N2CCCC[C@@H]2C)nc(NC(=S)NCC2(c3ccccc3)CCCCC2)n1.

What is the InChIKey of 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?

The InChIKey is DVMWKEKOOOVJGR-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N5OS/c1-19-11-7-10-16-30(19)21-17-22(31-2)28-23(27-21)29-24(32)26-18-25(14-8-4-9-15-25)20-12-5-3-6-13-20/h3,5-6,12-13,17,19H,4,7-11,14-16,18H2,1-2H3,(H2,26,27,28,29,32)/t19-/m0/s1.

What are the key properties of 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea?

1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea has a molecular weight of 453.66 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methoxy-6-[(2S)-2-methylpiperidin-1-yl]pyrimidin-2-yl]-3-[(1-phenylcyclohexyl)methyl]thiourea is sourced from PubChem (CID 100787782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).