2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine

C15H13ClN4S — CID 79128586

IUPAC2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine
SMILESNc1ccc(Cl)c(SCc2nc(N)c3ccccc3n2)c1
InChIInChI=1S/C15H13ClN4S/c16-11-6-5-9(17)7-13(11)21-8-14-19-12-4-2-1-3-10(12)15(18)20-14/h1-7H,8,17H2,(H2,18,19,20)
InChIKeyJLSSDXJHDLQSMY-UHFFFAOYSA-N
MW316.82 g/mol
LogP3.74
Rot. Bonds3

About 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine

2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine (PubChem CID 79128586) has the molecular formula C15H13ClN4S and a molecular weight of 316.82 g/mol. Its IUPAC name is 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine
PubChem CID79128586
Molecular FormulaC15H13ClN4S
Molecular Weight316.82 g/mol
Exact Mass316.05
IUPAC Name2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine
SMILESNc1ccc(Cl)c(SCc2nc(N)c3ccccc3n2)c1
InChIInChI=1S/C15H13ClN4S/c16-11-6-5-9(17)7-13(11)21-8-14-19-12-4-2-1-3-10(12)15(18)20-14/h1-7H,8,17H2,(H2,18,19,20)
InChIKeyJLSSDXJHDLQSMY-UHFFFAOYSA-N
XLogP3.74
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.82
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine?
The IUPAC name of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine (CID 79128586) is 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine?
The canonical SMILES for 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine is Nc1ccc(Cl)c(SCc2nc(N)c3ccccc3n2)c1.
What is the InChIKey of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine?
The InChIKey is JLSSDXJHDLQSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN4S/c16-11-6-5-9(17)7-13(11)21-8-14-19-12-4-2-1-3-10(12)15(18)20-14/h1-7H,8,17H2,(H2,18,19,20).
What are the key properties of 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine?
2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine has a molecular weight of 316.82 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-chlorophenyl)sulfanylmethyl]quinazolin-4-amine is sourced from PubChem (CID 79128586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).