tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

C32H37Cl2N5O4 — CID 172511671

About tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (PubChem CID 172511671) has the molecular formula C32H37Cl2N5O4 and a molecular weight of 626.59 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• PubChem CID: 172511671
• Molecular Formula: C32H37Cl2N5O4
• Molecular Weight: 626.59 g/mol
• Exact Mass: 625.22
• IUPAC Name: tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate
• SMILES: [C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)cc(Cl)c1OCCCl
• InChI: InChI=1S/C32H37Cl2N5O4/c1-31(2,3)43-30(40)39-16-14-38(15-17-39)29-36-13-11-24(37-29)21-42-25-9-7-22(8-10-25)32(4,5)23-19-26(34)28(41-18-12-33)27(20-23)35-6/h7-11,13,19-20H,12,14-18,21H2,1-5H3
• InChIKey: JRICAGTXPGZCHH-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 81.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.59
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate (CID 172511671) is tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is [C-]#[N+]c1cc(C(C)(C)c2ccc(OCc3ccnc(N4CCN(C(=O)OC(C)(C)C)CC4)n3)cc2)cc(Cl)c1OCCCl.

What is the InChIKey of tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

The InChIKey is JRICAGTXPGZCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37Cl2N5O4/c1-31(2,3)43-30(40)39-16-14-38(15-17-39)29-36-13-11-24(37-29)21-42-25-9-7-22(8-10-25)32(4,5)23-19-26(34)28(41-18-12-33)27(20-23)35-6/h7-11,13,19-20H,12,14-18,21H2,1-5H3.

What are the key properties of tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate has a molecular weight of 626.59 g/mol, XLogP of 7.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-isocyanophenyl]propan-2-yl]phenoxy]methyl]pyrimidin-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172511671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).