8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid

C18H14N6O6 — CID 91477009

About 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid

8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid (PubChem CID 91477009) has the molecular formula C18H14N6O6 and a molecular weight of 410.35 g/mol. Its IUPAC name is 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
• PubChem CID: 91477009
• Molecular Formula: C18H14N6O6
• Molecular Weight: 410.35 g/mol
• Exact Mass: 410.10
• IUPAC Name: 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid
• SMILES: Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)O)n4cnc(C(N)=O)c4n3)cc21
• InChI: InChI=1S/C18H14N6O6/c1-23-10-4-8(2-3-12(10)30-18(23)29)6-20-16(26)9-5-11(17(27)28)24-7-21-13(14(19)25)15(24)22-9/h2-5,7H,6H2,1H3,(H2,19,25)(H,20,26)(H,27,28)
• InChIKey: XOAZCMQFQXRQTM-UHFFFAOYSA-N
• XLogP: -0.10
• TPSA: 174.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.35
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?

The IUPAC name of 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid (CID 91477009) is 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid.

What is the SMILES notation for 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?

The canonical SMILES for 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid is Cn1c(=O)oc2ccc(CNC(=O)c3cc(C(=O)O)n4cnc(C(N)=O)c4n3)cc21.

What is the InChIKey of 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?

The InChIKey is XOAZCMQFQXRQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6O6/c1-23-10-4-8(2-3-12(10)30-18(23)29)6-20-16(26)9-5-11(17(27)28)24-7-21-13(14(19)25)15(24)22-9/h2-5,7H,6H2,1H3,(H2,19,25)(H,20,26)(H,27,28).

What are the key properties of 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid?

8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid has a molecular weight of 410.35 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-carbamoyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,5-a]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 91477009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).