2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one

C15H18BrN3OS — CID 137187019

IUPAC2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1nc2c(CSC3CCCCC3)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C15H18BrN3OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h6-7,11H,1-5,8H2,(H3,17,18,19,20)
InChIKeyMHEPQULPQNVTKT-UHFFFAOYSA-N
MW368.30 g/mol
LogP3.83
Rot. Bonds3

About 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one

2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one (PubChem CID 137187019) has the molecular formula C15H18BrN3OS and a molecular weight of 368.30 g/mol. Its IUPAC name is 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one
PubChem CID137187019
Molecular FormulaC15H18BrN3OS
Molecular Weight368.30 g/mol
Exact Mass367.04
IUPAC Name2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one
SMILESNc1nc2c(CSC3CCCCC3)cc(Br)cc2c(=O)[nH]1
InChIInChI=1S/C15H18BrN3OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h6-7,11H,1-5,8H2,(H3,17,18,19,20)
InChIKeyMHEPQULPQNVTKT-UHFFFAOYSA-N
XLogP3.83
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one?
The IUPAC name of 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one (CID 137187019) is 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one.
What is the SMILES notation for 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one?
The canonical SMILES for 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one is Nc1nc2c(CSC3CCCCC3)cc(Br)cc2c(=O)[nH]1.
What is the InChIKey of 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one?
The InChIKey is MHEPQULPQNVTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrN3OS/c16-10-6-9(8-21-11-4-2-1-3-5-11)13-12(7-10)14(20)19-15(17)18-13/h6-7,11H,1-5,8H2,(H3,17,18,19,20).
What are the key properties of 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one?
2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one has a molecular weight of 368.30 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-8-(cyclohexylsulfanylmethyl)-3H-quinazolin-4-one is sourced from PubChem (CID 137187019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).