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

C21H15Cl2N5O4 — CID 177382949

IUPAC6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIInChI=1S/C21H15Cl2N5O4/c1-31-15-9-16(32-2)19(23)17(18(15)22)11-5-6-13-12(8-11)10-25-21(26-13)27-20-14(28(29)30)4-3-7-24-20/h3-10H,1-2H3,(H,24,25,26,27)
InChIKeyWLMGRXHXIUSBQM-UHFFFAOYSA-N
MW472.29 g/mol
LogP5.67
Rot. Bonds6

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

6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine (PubChem CID 177382949) has the molecular formula C21H15Cl2N5O4 and a molecular weight of 472.29 g/mol. Its IUPAC name is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine.

Molecular Properties

Compound Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine
PubChem CID177382949
Molecular FormulaC21H15Cl2N5O4
Molecular Weight472.29 g/mol
Exact Mass471.05
IUPAC Name6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine
SMILESCOc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl
InChIInChI=1S/C21H15Cl2N5O4/c1-31-15-9-16(32-2)19(23)17(18(15)22)11-5-6-13-12(8-11)10-25-21(26-13)27-20-14(28(29)30)4-3-7-24-20/h3-10H,1-2H3,(H,24,25,26,27)
InChIKeyWLMGRXHXIUSBQM-UHFFFAOYSA-N
XLogP5.67
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.29
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine?
The IUPAC name of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine (CID 177382949) is 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine.
What is the SMILES notation for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine?
The canonical SMILES for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine is COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4ncccc4[N+](=O)[O-])ncc3c2)c1Cl.
What is the InChIKey of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine?
The InChIKey is WLMGRXHXIUSBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N5O4/c1-31-15-9-16(32-2)19(23)17(18(15)22)11-5-6-13-12(8-11)10-25-21(26-13)27-20-14(28(29)30)4-3-7-24-20/h3-10H,1-2H3,(H,24,25,26,27).
What are the key properties of 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine?
6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine has a molecular weight of 472.29 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(3-nitro-2-pyridinyl)quinazolin-2-amine is sourced from PubChem (CID 177382949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).