2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid

C16H10Cl3N3O3 — CID 67197313

IUPAC2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid
SMILESNc1nc(-c2ccc(Cl)c(Cl)c2OCC(=O)O)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H10Cl3N3O3/c17-7-1-4-11-9(5-7)14(22-16(20)21-11)8-2-3-10(18)13(19)15(8)25-6-12(23)24/h1-5H,6H2,(H,23,24)(H2,20,21,22)
InChIKeyLGBJNTOWYHDXNV-UHFFFAOYSA-N
MW398.63 g/mol
LogP4.30
Rot. Bonds4

About 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid

2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid (PubChem CID 67197313) has the molecular formula C16H10Cl3N3O3 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid.

Molecular Properties

Compound Name2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid
PubChem CID67197313
Molecular FormulaC16H10Cl3N3O3
Molecular Weight398.63 g/mol
Exact Mass396.98
IUPAC Name2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid
SMILESNc1nc(-c2ccc(Cl)c(Cl)c2OCC(=O)O)c2cc(Cl)ccc2n1
InChIInChI=1S/C16H10Cl3N3O3/c17-7-1-4-11-9(5-7)14(22-16(20)21-11)8-2-3-10(18)13(19)15(8)25-6-12(23)24/h1-5H,6H2,(H,23,24)(H2,20,21,22)
InChIKeyLGBJNTOWYHDXNV-UHFFFAOYSA-N
XLogP4.30
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.63
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid?
The IUPAC name of 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid (CID 67197313) is 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid.
What is the SMILES notation for 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid?
The canonical SMILES for 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid is Nc1nc(-c2ccc(Cl)c(Cl)c2OCC(=O)O)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid?
The InChIKey is LGBJNTOWYHDXNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3N3O3/c17-7-1-4-11-9(5-7)14(22-16(20)21-11)8-2-3-10(18)13(19)15(8)25-6-12(23)24/h1-5H,6H2,(H,23,24)(H2,20,21,22).
What are the key properties of 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid?
2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid has a molecular weight of 398.63 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-amino-6-chloroquinazolin-4-yl)-2,3-dichlorophenoxy]acetic acid is sourced from PubChem (CID 67197313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).