N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

C27H32ClN5O2S — CID 3565030

About N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide

N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (PubChem CID 3565030) has the molecular formula C27H32ClN5O2S and a molecular weight of 526.11 g/mol. Its IUPAC name is N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

Molecular Properties

• Compound Name: N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• PubChem CID: 3565030
• Molecular Formula: C27H32ClN5O2S
• Molecular Weight: 526.11 g/mol
• Exact Mass: 525.20
• IUPAC Name: N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide
• SMILES: CCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)c1
• InChI: InChI=1S/C27H32ClN5O2S/c1-4-19(2)29-26(34)21-7-5-6-20(16-21)18-36-27-30-24(28)17-25(31-27)33-14-12-32(13-15-33)22-8-10-23(35-3)11-9-22/h5-11,16-17,19H,4,12-15,18H2,1-3H3,(H,29,34)
• InChIKey: WXKQXUJLQXTUNB-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.11
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The IUPAC name of N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide (CID 3565030) is N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide.

What is the SMILES notation for N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The canonical SMILES for N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is CCC(C)NC(=O)c1cccc(CSc2nc(Cl)cc(N3CCN(c4ccc(OC)cc4)CC3)n2)c1.

What is the InChIKey of N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

The InChIKey is WXKQXUJLQXTUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O2S/c1-4-19(2)29-26(34)21-7-5-6-20(16-21)18-36-27-30-24(28)17-25(31-27)33-14-12-32(13-15-33)22-8-10-23(35-3)11-9-22/h5-11,16-17,19H,4,12-15,18H2,1-3H3,(H,29,34).

What are the key properties of N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide?

N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide has a molecular weight of 526.11 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-3-[[4-chloro-6-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidin-2-yl]sulfanylmethyl]benzamide is sourced from PubChem (CID 3565030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).