methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate

C26H21Cl2N9O3 — CID 140675133

About methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate

methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate (PubChem CID 140675133) has the molecular formula C26H21Cl2N9O3 and a molecular weight of 578.42 g/mol. Its IUPAC name is methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate
• PubChem CID: 140675133
• Molecular Formula: C26H21Cl2N9O3
• Molecular Weight: 578.42 g/mol
• Exact Mass: 577.11
• IUPAC Name: methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(Cn3c(C4CC4)nc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2Cl)cc1
• InChI: InChI=1S/C26H21Cl2N9O3/c1-40-26(39)30-17-7-4-14(5-8-17)23-24(28)33-21(32-23)12-36-22(38)11-19(31-25(36)15-2-3-15)18-10-16(27)6-9-20(18)37-13-29-34-35-37/h4-11,13,15H,2-3,12H2,1H3,(H,30,39)(H,32,33)
• InChIKey: DMRPOJIWXFVMBL-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.42
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate (CID 140675133) is methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(Cn3c(C4CC4)nc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]c2Cl)cc1.

What is the InChIKey of methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate?

The InChIKey is DMRPOJIWXFVMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2N9O3/c1-40-26(39)30-17-7-4-14(5-8-17)23-24(28)33-21(32-23)12-36-22(38)11-19(31-25(36)15-2-3-15)18-10-16(27)6-9-20(18)37-13-29-34-35-37/h4-11,13,15H,2-3,12H2,1H3,(H,30,39)(H,32,33).

What are the key properties of methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate?

methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate has a molecular weight of 578.42 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[5-chloro-2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-2-cyclopropyl-6-oxopyrimidin-1-yl]methyl]-1H-imidazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 140675133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).