4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid

C19H18ClN3O4 — CID 15947131

IUPAC4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1OCCCC(=O)O
InChIInChI=1S/C19H18ClN3O4/c1-26-15-7-4-11(9-16(15)27-8-2-3-17(24)25)18-13-10-12(20)5-6-14(13)22-19(21)23-18/h4-7,9-10H,2-3,8H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyJVHQQSURRIWCPS-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.78
Rot. Bonds7

About 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid

4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid (PubChem CID 15947131) has the molecular formula C19H18ClN3O4 and a molecular weight of 387.82 g/mol. Its IUPAC name is 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid
PubChem CID15947131
Molecular FormulaC19H18ClN3O4
Molecular Weight387.82 g/mol
Exact Mass387.10
IUPAC Name4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid
SMILESCOc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1OCCCC(=O)O
InChIInChI=1S/C19H18ClN3O4/c1-26-15-7-4-11(9-16(15)27-8-2-3-17(24)25)18-13-10-12(20)5-6-14(13)22-19(21)23-18/h4-7,9-10H,2-3,8H2,1H3,(H,24,25)(H2,21,22,23)
InChIKeyJVHQQSURRIWCPS-UHFFFAOYSA-N
XLogP3.78
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid?
The IUPAC name of 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid (CID 15947131) is 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid.
What is the SMILES notation for 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid?
The canonical SMILES for 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid is COc1ccc(-c2nc(N)nc3ccc(Cl)cc23)cc1OCCCC(=O)O.
What is the InChIKey of 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid?
The InChIKey is JVHQQSURRIWCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4/c1-26-15-7-4-11(9-16(15)27-8-2-3-17(24)25)18-13-10-12(20)5-6-14(13)22-19(21)23-18/h4-7,9-10H,2-3,8H2,1H3,(H,24,25)(H2,21,22,23).
What are the key properties of 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid?
4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid has a molecular weight of 387.82 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-amino-6-chloroquinazolin-4-yl)-2-methoxyphenoxy]butanoic acid is sourced from PubChem (CID 15947131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).