6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine

C21H17ClN4O — CID 54152769

IUPAC6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine
SMILESCc1c(-c2cccc(Oc3ccc(Cl)cc3)c2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C21H17ClN4O/c1-12-17(9-10-18-19(12)20(23)26-21(24)25-18)13-3-2-4-16(11-13)27-15-7-5-14(22)6-8-15/h2-11H,1H3,(H4,23,24,25,26)
InChIKeyOIWXNZQMHGOXKY-UHFFFAOYSA-N
MW376.85 g/mol
LogP5.22
Rot. Bonds3

About 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine

6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine (PubChem CID 54152769) has the molecular formula C21H17ClN4O and a molecular weight of 376.85 g/mol. Its IUPAC name is 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine
PubChem CID54152769
Molecular FormulaC21H17ClN4O
Molecular Weight376.85 g/mol
Exact Mass376.11
IUPAC Name6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine
SMILESCc1c(-c2cccc(Oc3ccc(Cl)cc3)c2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C21H17ClN4O/c1-12-17(9-10-18-19(12)20(23)26-21(24)25-18)13-3-2-4-16(11-13)27-15-7-5-14(22)6-8-15/h2-11H,1H3,(H4,23,24,25,26)
InChIKeyOIWXNZQMHGOXKY-UHFFFAOYSA-N
XLogP5.22
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.85
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine?
The IUPAC name of 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine (CID 54152769) is 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine.
What is the SMILES notation for 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine?
The canonical SMILES for 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine is Cc1c(-c2cccc(Oc3ccc(Cl)cc3)c2)ccc2nc(N)nc(N)c12.
What is the InChIKey of 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine?
The InChIKey is OIWXNZQMHGOXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O/c1-12-17(9-10-18-19(12)20(23)26-21(24)25-18)13-3-2-4-16(11-13)27-15-7-5-14(22)6-8-15/h2-11H,1H3,(H4,23,24,25,26).
What are the key properties of 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine?
6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine has a molecular weight of 376.85 g/mol, XLogP of 5.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-chlorophenoxy)phenyl]-5-methylquinazoline-2,4-diamine is sourced from PubChem (CID 54152769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).