4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride

C25H22ClF3N6O6 — CID 159717112

About 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride (PubChem CID 159717112) has the molecular formula C25H22ClF3N6O6 and a molecular weight of 594.93 g/mol. Its IUPAC name is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

Molecular Properties

• Compound Name: 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
• PubChem CID: 159717112
• Molecular Formula: C25H22ClF3N6O6
• Molecular Weight: 594.93 g/mol
• Exact Mass: 594.12
• IUPAC Name: 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride
• SMILES: Cl.NCc1cccc(OC(F)(F)F)c1.O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1
• InChI: InChI=1S/C17H13N5O5.C8H8F3NO.ClH/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26;9-8(10,11)13-7-3-1-2-6(4-7)5-12;/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26);1-4H,5,12H2;1H
• InChIKey: AQYVYIURNZOJAC-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 181.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.93
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride?

The IUPAC name of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride (CID 159717112) is 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride.

What is the SMILES notation for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride?

The canonical SMILES for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride is Cl.NCc1cccc(OC(F)(F)F)c1.O=C1COc2ccc(CNC(=O)c3ncnc4c(C(=O)O)c[nH]c34)cc2N1.

What is the InChIKey of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride?

The InChIKey is AQYVYIURNZOJAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N5O5.C8H8F3NO.ClH/c23-12-6-27-11-2-1-8(3-10(11)22-12)4-19-16(24)15-14-13(20-7-21-15)9(5-18-14)17(25)26;9-8(10,11)13-7-3-1-2-6(4-7)5-12;/h1-3,5,7,18H,4,6H2,(H,19,24)(H,22,23)(H,25,26);1-4H,5,12H2;1H.

What are the key properties of 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride?

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride has a molecular weight of 594.93 g/mol, XLogP of 3.38, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylcarbamoyl]-5H-pyrrolo[3,2-d]pyrimidine-7-carboxylic acid;[3-(trifluoromethoxy)phenyl]methanamine;hydrochloride is sourced from PubChem (CID 159717112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).