N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine

C21H14Cl3N5O4 — CID 171713841

About N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine

N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine (PubChem CID 171713841) has the molecular formula C21H14Cl3N5O4 and a molecular weight of 506.73 g/mol. Its IUPAC name is N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine.

Molecular Properties

• Compound Name: N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine
• PubChem CID: 171713841
• Molecular Formula: C21H14Cl3N5O4
• Molecular Weight: 506.73 g/mol
• Exact Mass: 505.01
• IUPAC Name: N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine
• SMILES: COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl
• InChI: InChI=1S/C21H14Cl3N5O4/c1-32-14-8-15(33-2)19(24)17(18(14)23)10-3-4-12-11(7-10)9-25-21(26-12)28-20-13(29(30)31)5-6-16(22)27-20/h3-9H,1-2H3,(H,25,26,27,28)
• InChIKey: IRKXKBMGTVDZAJ-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 112.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.73
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine?

The IUPAC name of N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine (CID 171713841) is N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine.

What is the SMILES notation for N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine?

The canonical SMILES for N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine is COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl.

What is the InChIKey of N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine?

The InChIKey is IRKXKBMGTVDZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N5O4/c1-32-14-8-15(33-2)19(24)17(18(14)23)10-3-4-12-11(7-10)9-25-21(26-12)28-20-13(29(30)31)5-6-16(22)27-20/h3-9H,1-2H3,(H,25,26,27,28).

What are the key properties of N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine?

N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine has a molecular weight of 506.73 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-chloro-3-nitro-2-pyridinyl)-6-(2,6-dichloro-3,5-dimethoxyphenyl)quinazolin-2-amine is sourced from PubChem (CID 171713841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).