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

C28H34ClN7S — CID 100781949

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

1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (PubChem CID 100781949) has the molecular formula C28H34ClN7S and a molecular weight of 536.15 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

Molecular Properties

• Compound Name: 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• PubChem CID: 100781949
• Molecular Formula: C28H34ClN7S
• Molecular Weight: 536.15 g/mol
• Exact Mass: 535.23
• IUPAC Name: 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea
• SMILES: C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1
• InChI: InChI=1S/C28H34ClN7S/c1-21-8-7-13-36(20-21)26-18-25(35-16-14-34(15-17-35)23-10-3-2-4-11-23)31-27(32-26)33-28(37)30-19-22-9-5-6-12-24(22)29/h2-6,9-12,18,21H,7-8,13-17,19-20H2,1H3,(H2,30,31,32,33,37)/t21-/m0/s1
• InChIKey: DGJIFBUBUZXHOD-NRFANRHFSA-N
• XLogP: 5.18
• TPSA: 59.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.15
LogP ≤ 5	5.18
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-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea (CID 100781949) is 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea.

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

The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is C[C@H]1CCCN(c2cc(N3CCN(c4ccccc4)CC3)nc(NC(=S)NCc3ccccc3Cl)n2)C1.

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

The InChIKey is DGJIFBUBUZXHOD-NRFANRHFSA-N. The full InChI is InChI=1S/C28H34ClN7S/c1-21-8-7-13-36(20-21)26-18-25(35-16-14-34(15-17-35)23-10-3-2-4-11-23)31-27(32-26)33-28(37)30-19-22-9-5-6-12-24(22)29/h2-6,9-12,18,21H,7-8,13-17,19-20H2,1H3,(H2,30,31,32,33,37)/t21-/m0/s1.

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

1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea has a molecular weight of 536.15 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-chlorophenyl)methyl]-3-[4-[(3S)-3-methylpiperidin-1-yl]-6-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100781949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).