2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate

C9H14BrN3O5 — CID 137314152

IUPAC2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate
SMILESCOc1c(Br)ccc2nc(N)[nH]c(=O)c12.O.O.O
InChIInChI=1S/C9H8BrN3O2.3H2O/c1-15-7-4(10)2-3-5-6(7)8(14)13-9(11)12-5;;;/h2-3H,1H3,(H3,11,12,13,14);3*1H2
InChIKeyBFFAVDYKAIESSR-UHFFFAOYSA-N
MW324.13 g/mol
LogP-1.20
Rot. Bonds1

About 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate

2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate (PubChem CID 137314152) has the molecular formula C9H14BrN3O5 and a molecular weight of 324.13 g/mol. Its IUPAC name is 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate.

Molecular Properties

Compound Name2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate
PubChem CID137314152
Molecular FormulaC9H14BrN3O5
Molecular Weight324.13 g/mol
Exact Mass323.01
IUPAC Name2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate
SMILESCOc1c(Br)ccc2nc(N)[nH]c(=O)c12.O.O.O
InChIInChI=1S/C9H8BrN3O2.3H2O/c1-15-7-4(10)2-3-5-6(7)8(14)13-9(11)12-5;;;/h2-3H,1H3,(H3,11,12,13,14);3*1H2
InChIKeyBFFAVDYKAIESSR-UHFFFAOYSA-N
XLogP-1.20
TPSA175.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 5-1.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-9-ethoxy-2H-benzo[f]quinazolin-1-one
CID 135838153
5-bromo-4-methoxy-3-methyl-2H-indazole
CID 84702333
3-amino-9-bromo-2H-benzo[f]quinazolin-1-one;3-amino-9-ethynyl-2H-benzo[f]quinazolin-1-one
CID 159989745
2-amino-6-methyl-5-pyridin-4-yl-3H-quinazolin-4-one;dihydrochloride
CID 162327470
7-bromo-3-methoxy-8-methyl-1H-quinoxalin-2-one
CID 162524476
2-amino-5-methoxy-3H-quinazolin-4-one;N-(5-methoxy-4-oxo-3H-quinazolin-2-yl)acetamide;bis(vanadium)
CID 160583384
1,4-dibromo-2,3-dimethoxybenzene
CID 15784959
7-bromo-8-methoxyquinoxalin-2-amine
CID 170365318
5-bromo-3-ethyl-4-methoxy-2H-indazole
CID 168932014
2-amino-6-methyl-5-pyridin-4-ylsulfanyl-3H-quinazolin-4-one;hydron;dichloride
CID 135878881
2-amino-5-bromo-4-(2-methoxyphenyl)-1H-pyrimidin-6-one
CID 135480627
2,5-diamino-4-methoxy-1H-pyrimidin-6-one
CID 118167344

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate?
The IUPAC name of 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate (CID 137314152) is 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate.
What is the SMILES notation for 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate?
The canonical SMILES for 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate is COc1c(Br)ccc2nc(N)[nH]c(=O)c12.O.O.O.
What is the InChIKey of 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate?
The InChIKey is BFFAVDYKAIESSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2.3H2O/c1-15-7-4(10)2-3-5-6(7)8(14)13-9(11)12-5;;;/h2-3H,1H3,(H3,11,12,13,14);3*1H2.
What are the key properties of 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate?
2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate has a molecular weight of 324.13 g/mol, XLogP of -1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-bromo-5-methoxy-3H-quinazolin-4-one;trihydrate is sourced from PubChem (CID 137314152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).