N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine

C22H17N7O3 — CID 170702510

IUPACN-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)ccc1OC1=CC2=CN=CNN2C=C1
InChIInChI=1S/C22H17N7O3/c1-14-8-15(27-22-19-10-16(29(30)31)3-4-20(19)24-13-25-22)2-5-21(14)32-18-6-7-28-17(9-18)11-23-12-26-28/h2-13H,1H3,(H,23,26)(H,24,25,27)
InChIKeyPGVCVRYZYUDBIQ-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.07
Rot. Bonds5

About N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine

N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine (PubChem CID 170702510) has the molecular formula C22H17N7O3 and a molecular weight of 427.42 g/mol. Its IUPAC name is N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
PubChem CID170702510
Molecular FormulaC22H17N7O3
Molecular Weight427.42 g/mol
Exact Mass427.14
IUPAC NameN-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine
SMILESCc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)ccc1OC1=CC2=CN=CNN2C=C1
InChIInChI=1S/C22H17N7O3/c1-14-8-15(27-22-19-10-16(29(30)31)3-4-20(19)24-13-25-22)2-5-21(14)32-18-6-7-28-17(9-18)11-23-12-26-28/h2-13H,1H3,(H,23,26)(H,24,25,27)
InChIKeyPGVCVRYZYUDBIQ-UHFFFAOYSA-N
XLogP4.07
TPSA117.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine?
The IUPAC name of N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine (CID 170702510) is N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine?
The canonical SMILES for N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine is Cc1cc(Nc2ncnc3ccc([N+](=O)[O-])cc23)ccc1OC1=CC2=CN=CNN2C=C1.
What is the InChIKey of N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine?
The InChIKey is PGVCVRYZYUDBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O3/c1-14-8-15(27-22-19-10-16(29(30)31)3-4-20(19)24-13-25-22)2-5-21(14)32-18-6-7-28-17(9-18)11-23-12-26-28/h2-13H,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine?
N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine has a molecular weight of 427.42 g/mol, XLogP of 4.07, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(1H-pyrido[2,1-f][1,2,4]triazin-6-yloxy)phenyl]-6-nitroquinazolin-4-amine is sourced from PubChem (CID 170702510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).