[4-[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]-methylcarbamic acid

C25H20ClN9O3 — CID 118106160

About [4-[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]-methylcarbamic acid

[4-[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]-methylcarbamic acid (PubChem CID 118106160) has the molecular formula C25H20ClN9O3 and a molecular weight of 529.95 g/mol. Its IUPAC name is [4-[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]-methylcarbamic acid.

Molecular Properties

• Compound Name: [4-[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]-methylcarbamic acid
• PubChem CID: 118106160
• Molecular Formula: C25H20ClN9O3
• Molecular Weight: 529.95 g/mol
• Exact Mass: 529.14
• IUPAC Name: [4-[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]-methylcarbamic acid
• SMILES: CN(C(=O)O)c1ccc(-c2ncc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1
• InChI: InChI=1S/C25H20ClN9O3/c1-33(25(37)38)16-5-2-14(3-6-16)24-27-12-19(30-24)21-8-9-22-29-18(11-23(36)35(21)22)17-10-15(26)4-7-20(17)34-13-28-31-32-34/h2-7,10-13,21H,8-9H2,1H3,(H,27,30)(H,37,38)/t21-/m0/s1
• InChIKey: BGFVCQAGUDKJEU-NRFANRHFSA-N
• XLogP: 3.58
• TPSA: 147.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.95
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [4-[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]-methylcarbamic acid?

The IUPAC name of [4-[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]-methylcarbamic acid (CID 118106160) is [4-[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]-methylcarbamic acid.

What is the SMILES notation for [4-[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]-methylcarbamic acid?

The canonical SMILES for [4-[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]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2ncc([C@@H]3CCc4nc(-c5cc(Cl)ccc5-n5cnnn5)cc(=O)n43)[nH]2)cc1.

What is the InChIKey of [4-[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]-methylcarbamic acid?

The InChIKey is BGFVCQAGUDKJEU-NRFANRHFSA-N. The full InChI is InChI=1S/C25H20ClN9O3/c1-33(25(37)38)16-5-2-14(3-6-16)24-27-12-19(30-24)21-8-9-22-29-18(11-23(36)35(21)22)17-10-15(26)4-7-20(17)34-13-28-31-32-34/h2-7,10-13,21H,8-9H2,1H3,(H,27,30)(H,37,38)/t21-/m0/s1.

What are the key properties of [4-[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]-methylcarbamic acid?

[4-[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]-methylcarbamic acid has a molecular weight of 529.95 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[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]-methylcarbamic acid is sourced from PubChem (CID 118106160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).