methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate

C26H24ClN9O3 — CID 140675159

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

methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate (PubChem CID 140675159) has the molecular formula C26H24ClN9O3 and a molecular weight of 545.99 g/mol. Its IUPAC name is methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate
• PubChem CID: 140675159
• Molecular Formula: C26H24ClN9O3
• Molecular Weight: 545.99 g/mol
• Exact Mass: 545.17
• IUPAC Name: methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2cnc(Cn3c(C(C)C)nc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]2)cc1
• InChI: InChI=1S/C26H24ClN9O3/c1-15(2)25-32-20(19-10-17(27)6-9-22(19)36-14-29-33-34-36)11-24(37)35(25)13-23-28-12-21(31-23)16-4-7-18(8-5-16)30-26(38)39-3/h4-12,14-15H,13H2,1-3H3,(H,28,31)(H,30,38)
• InChIKey: NPNMLLZVOUYVLB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.99
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate (CID 140675159) is methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate.

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

The canonical SMILES for methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2cnc(Cn3c(C(C)C)nc(-c4cc(Cl)ccc4-n4cnnn4)cc3=O)[nH]2)cc1.

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

The InChIKey is NPNMLLZVOUYVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN9O3/c1-15(2)25-32-20(19-10-17(27)6-9-22(19)36-14-29-33-34-36)11-24(37)35(25)13-23-28-12-21(31-23)16-4-7-18(8-5-16)30-26(38)39-3/h4-12,14-15H,13H2,1-3H3,(H,28,31)(H,30,38).

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

methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate has a molecular weight of 545.99 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[2-[[4-[5-chloro-2-(tetrazol-1-yl)phenyl]-6-oxo-2-propan-2-ylpyrimidin-1-yl]methyl]-1H-imidazol-5-yl]phenyl]carbamate is sourced from PubChem (CID 140675159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).