methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate

C25H19Cl2N9O3 — CID 121404856

About methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate

methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate (PubChem CID 121404856) has the molecular formula C25H19Cl2N9O3 and a molecular weight of 564.39 g/mol. Its IUPAC name is methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate
• PubChem CID: 121404856
• Molecular Formula: C25H19Cl2N9O3
• Molecular Weight: 564.39 g/mol
• Exact Mass: 563.10
• IUPAC Name: methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate
• SMILES: COC(=O)Nc1ccc(-c2nc(Cl)c([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1
• InChI: InChI=1S/C25H19Cl2N9O3/c1-39-25(38)29-15-5-2-13(3-6-15)24-31-22(23(27)32-24)19-8-9-20-30-17(11-21(37)36(19)20)16-10-14(26)4-7-18(16)35-12-28-33-34-35/h2-7,10-12,19H,8-9H2,1H3,(H,29,38)(H,31,32)/t19-/m0/s1
• InChIKey: YSHVPFOSPTVRJP-IBGZPJMESA-N
• XLogP: 4.30
• TPSA: 145.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.39
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate?

The IUPAC name of methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate (CID 121404856) is methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate.

What is the SMILES notation for methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate?

The canonical SMILES for methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate is COC(=O)Nc1ccc(-c2nc(Cl)c([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1.

What is the InChIKey of methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate?

The InChIKey is YSHVPFOSPTVRJP-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19Cl2N9O3/c1-39-25(38)29-15-5-2-13(3-6-15)24-31-22(23(27)32-24)19-8-9-20-30-17(11-21(37)36(19)20)16-10-14(26)4-7-18(16)35-12-28-33-34-35/h2-7,10-12,19H,8-9H2,1H3,(H,29,38)(H,31,32)/t19-/m0/s1.

What are the key properties of methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate?

methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate has a molecular weight of 564.39 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[4-[4-chloro-5-[(6S)-2-[5-chloro-2-(tetrazol-1-yl)phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidin-6-yl]-1H-imidazol-2-yl]phenyl]carbamate is sourced from PubChem (CID 121404856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).