6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

C26H20ClN5O2 — CID 21201456

About 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one

6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (PubChem CID 21201456) has the molecular formula C26H20ClN5O2 and a molecular weight of 469.93 g/mol. Its IUPAC name is 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

Molecular Properties

• Compound Name: 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
• PubChem CID: 21201456
• Molecular Formula: C26H20ClN5O2
• Molecular Weight: 469.93 g/mol
• Exact Mass: 469.13
• IUPAC Name: 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one
• SMILES: Cc1nc2cccc(Cl)c2c(=O)n1C1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O
• InChI: InChI=1S/C26H20ClN5O2/c1-14-29-20-9-5-8-19(27)21(20)25(33)32(14)24-26(34)31-11-10-16-12-17(28)13-18(23(16)31)22(30-24)15-6-3-2-4-7-15/h2-9,12-13,24H,10-11,28H2,1H3
• InChIKey: QJWNEJHSZQCMHD-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 93.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.93
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?

The IUPAC name of 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one (CID 21201456) is 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one.

What is the SMILES notation for 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?

The canonical SMILES for 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is Cc1nc2cccc(Cl)c2c(=O)n1C1N=C(c2ccccc2)c2cc(N)cc3c2N(CC3)C1=O.

What is the InChIKey of 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?

The InChIKey is QJWNEJHSZQCMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN5O2/c1-14-29-20-9-5-8-19(27)21(20)25(33)32(14)24-26(34)31-11-10-16-12-17(28)13-18(23(16)31)22(30-24)15-6-3-2-4-7-15/h2-9,12-13,24H,10-11,28H2,1H3.

What are the key properties of 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one?

6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one has a molecular weight of 469.93 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-11-(5-chloro-2-methyl-4-oxoquinazolin-3-yl)-9-phenyl-1,10-diazatricyclo[6.4.1.04,13]trideca-4(13),5,7,9-tetraen-12-one is sourced from PubChem (CID 21201456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).