5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine

C15H13ClN4O — CID 11688044

IUPAC5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
InChIInChI=1S/C15H13ClN4O/c16-10-4-2-5-11(7-10)21-8-9-3-1-6-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyKIRSNYVHLHEFJS-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.03
Rot. Bonds3

About 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine

5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine (PubChem CID 11688044) has the molecular formula C15H13ClN4O and a molecular weight of 300.75 g/mol. Its IUPAC name is 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine
PubChem CID11688044
Molecular FormulaC15H13ClN4O
Molecular Weight300.75 g/mol
Exact Mass300.08
IUPAC Name5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine
SMILESNc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1
InChIInChI=1S/C15H13ClN4O/c16-10-4-2-5-11(7-10)21-8-9-3-1-6-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20)
InChIKeyKIRSNYVHLHEFJS-UHFFFAOYSA-N
XLogP3.03
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine?
The IUPAC name of 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine (CID 11688044) is 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine?
The canonical SMILES for 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine is Nc1nc(N)c2c(COc3cccc(Cl)c3)cccc2n1.
What is the InChIKey of 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine?
The InChIKey is KIRSNYVHLHEFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4O/c16-10-4-2-5-11(7-10)21-8-9-3-1-6-12-13(9)14(17)20-15(18)19-12/h1-7H,8H2,(H4,17,18,19,20).
What are the key properties of 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine?
5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine has a molecular weight of 300.75 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenoxy)methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 11688044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).