3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate

C28H30N6O7 — CID 160849021

About 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate

3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate (PubChem CID 160849021) has the molecular formula C28H30N6O7 and a molecular weight of 562.58 g/mol. Its IUPAC name is 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate.

Molecular Properties

• Compound Name: 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
• PubChem CID: 160849021
• Molecular Formula: C28H30N6O7
• Molecular Weight: 562.58 g/mol
• Exact Mass: 562.22
• IUPAC Name: 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate
• SMILES: C.COC(=O)c1ccc([C@H](C)N)cc1.Cc1nc2cc(CNC(=O)c3cc(C(=O)O)n4c(O)cnc4n3)ccc2o1
• InChI: InChI=1S/C17H13N5O5.C10H13NO2.CH4/c1-8-20-10-4-9(2-3-13(10)27-8)6-18-15(24)11-5-12(16(25)26)22-14(23)7-19-17(22)21-11;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h2-5,7,23H,6H2,1H3,(H,18,24)(H,25,26);3-7H,11H2,1-2H3;1H4/t;7-;/m.0./s1
• InChIKey: SJACAMIUQURVKP-IXSARBFQSA-N
• XLogP: 3.64
• TPSA: 195.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?

The IUPAC name of 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate (CID 160849021) is 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate.

What is the SMILES notation for 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?

The canonical SMILES for 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate is C.COC(=O)c1ccc([C@H](C)N)cc1.Cc1nc2cc(CNC(=O)c3cc(C(=O)O)n4c(O)cnc4n3)ccc2o1.

What is the InChIKey of 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?

The InChIKey is SJACAMIUQURVKP-IXSARBFQSA-N. The full InChI is InChI=1S/C17H13N5O5.C10H13NO2.CH4/c1-8-20-10-4-9(2-3-13(10)27-8)6-18-15(24)11-5-12(16(25)26)22-14(23)7-19-17(22)21-11;1-7(11)8-3-5-9(6-4-8)10(12)13-2;/h2-5,7,23H,6H2,1H3,(H,18,24)(H,25,26);3-7H,11H2,1-2H3;1H4/t;7-;/m.0./s1.

What are the key properties of 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate?

3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate has a molecular weight of 562.58 g/mol, XLogP of 3.64, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-7-[(2-methyl-1,3-benzoxazol-5-yl)methylcarbamoyl]imidazo[1,2-a]pyrimidine-5-carboxylic acid;methane;methyl 4-[(1S)-1-aminoethyl]benzoate is sourced from PubChem (CID 160849021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).