(4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one

C16H13BrN5O+ — CID 135591567

IUPAC(4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one
SMILESNC1=[NH+][C@H](c2cccc(Br)c2)n2c(nc3ccccc3c2=O)N1
InChIInChI=1S/C16H12BrN5O/c17-10-5-3-4-9(8-10)13-20-15(18)21-16-19-12-7-2-1-6-11(12)14(23)22(13)16/h1-8,13H,(H3,18,19,20,21)/p+1/t13-/m0/s1
InChIKeyOTQAZOFDWDHJNB-ZDUSSCGKSA-O
MW371.22 g/mol
LogP0.53
Rot. Bonds1

About (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one

(4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one (PubChem CID 135591567) has the molecular formula C16H13BrN5O+ and a molecular weight of 371.22 g/mol. Its IUPAC name is (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one.

Molecular Properties

Compound Name(4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one
PubChem CID135591567
Molecular FormulaC16H13BrN5O+
Molecular Weight371.22 g/mol
Exact Mass370.03
IUPAC Name(4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one
SMILESNC1=[NH+][C@H](c2cccc(Br)c2)n2c(nc3ccccc3c2=O)N1
InChIInChI=1S/C16H12BrN5O/c17-10-5-3-4-9(8-10)13-20-15(18)21-16-19-12-7-2-1-6-11(12)14(23)22(13)16/h1-8,13H,(H3,18,19,20,21)/p+1/t13-/m0/s1
InChIKeyOTQAZOFDWDHJNB-ZDUSSCGKSA-O
XLogP0.53
TPSA86.91 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one?
The IUPAC name of (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one (CID 135591567) is (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one.
What is the SMILES notation for (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one?
The canonical SMILES for (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one is NC1=[NH+][C@H](c2cccc(Br)c2)n2c(nc3ccccc3c2=O)N1.
What is the InChIKey of (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one?
The InChIKey is OTQAZOFDWDHJNB-ZDUSSCGKSA-O. The full InChI is InChI=1S/C16H12BrN5O/c17-10-5-3-4-9(8-10)13-20-15(18)21-16-19-12-7-2-1-6-11(12)14(23)22(13)16/h1-8,13H,(H3,18,19,20,21)/p+1/t13-/m0/s1.
What are the key properties of (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one?
(4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one has a molecular weight of 371.22 g/mol, XLogP of 0.53, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-(3-bromophenyl)-1,4-dihydro-[1,3,5]triazino[2,1-b]quinazolin-3-ium-6-one is sourced from PubChem (CID 135591567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).