tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate

C29H32Cl2N6O5 — CID 58100962

About tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate (PubChem CID 58100962) has the molecular formula C29H32Cl2N6O5 and a molecular weight of 615.52 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate
• PubChem CID: 58100962
• Molecular Formula: C29H32Cl2N6O5
• Molecular Weight: 615.52 g/mol
• Exact Mass: 614.18
• IUPAC Name: tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1
• InChI: InChI=1S/C29H32Cl2N6O5/c1-29(2,3)42-28(41)35-13-10-34(11-14-35)12-15-36-21-6-4-5-7-22(21)37-26(40)24(38)23(33-27(36)37)25(39)32-17-18-8-9-19(30)20(31)16-18/h4-9,16,38H,10-15,17H2,1-3H3,(H,32,39)
• InChIKey: NVOKSDWODAYUNM-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 121.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.52
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate (CID 58100962) is tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCn2c3ccccc3n3c(=O)c(O)c(C(=O)NCc4ccc(Cl)c(Cl)c4)nc23)CC1.

What is the InChIKey of tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate?

The InChIKey is NVOKSDWODAYUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2N6O5/c1-29(2,3)42-28(41)35-13-10-34(11-14-35)12-15-36-21-6-4-5-7-22(21)37-26(40)24(38)23(33-27(36)37)25(39)32-17-18-8-9-19(30)20(31)16-18/h4-9,16,38H,10-15,17H2,1-3H3,(H,32,39).

What are the key properties of tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate?

tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate has a molecular weight of 615.52 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-[2-[(3,4-dichlorophenyl)methylcarbamoyl]-3-hydroxy-4-oxopyrimido[1,2-a]benzimidazol-10-yl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58100962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).