N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

C16H13ClFN3O2 — CID 5329009

IUPACN-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-9-3-4-12(18)11(17)5-9/h3-8H,1-2H3,(H,19,20,21)
InChIKeyVOPNWXZDJKCCRE-UHFFFAOYSA-N
MW333.75 g/mol
LogP4.18
Rot. Bonds4

About N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine (PubChem CID 5329009) has the molecular formula C16H13ClFN3O2 and a molecular weight of 333.75 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
PubChem CID5329009
Molecular FormulaC16H13ClFN3O2
Molecular Weight333.75 g/mol
Exact Mass333.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC
InChIInChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-9-3-4-12(18)11(17)5-9/h3-8H,1-2H3,(H,19,20,21)
InChIKeyVOPNWXZDJKCCRE-UHFFFAOYSA-N
XLogP4.18
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.75
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine (CID 5329009) is N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OC.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is VOPNWXZDJKCCRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN3O2/c1-22-14-6-10-13(7-15(14)23-2)19-8-20-16(10)21-9-3-4-12(18)11(17)5-9/h3-8H,1-2H3,(H,19,20,21).
What are the key properties of N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 333.75 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 5329009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).