2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate

C13H12IN2O3- — CID 71432068

IUPAC2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate
SMILESCCC(C(=O)[O-])n1c(C)nc2ccc(I)cc2c1=O
InChIInChI=1S/C13H13IN2O3/c1-3-11(13(18)19)16-7(2)15-10-5-4-8(14)6-9(10)12(16)17/h4-6,11H,3H2,1-2H3,(H,18,19)/p-1
InChIKeyVBWBQQLSLHDXHU-UHFFFAOYSA-M
MW371.15 g/mol
LogP1.01
Rot. Bonds3

About 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate

2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate (PubChem CID 71432068) has the molecular formula C13H12IN2O3- and a molecular weight of 371.15 g/mol. Its IUPAC name is 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate.

Molecular Properties

Compound Name2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate
PubChem CID71432068
Molecular FormulaC13H12IN2O3-
Molecular Weight371.15 g/mol
Exact Mass370.99
IUPAC Name2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate
SMILESCCC(C(=O)[O-])n1c(C)nc2ccc(I)cc2c1=O
InChIInChI=1S/C13H13IN2O3/c1-3-11(13(18)19)16-7(2)15-10-5-4-8(14)6-9(10)12(16)17/h4-6,11H,3H2,1-2H3,(H,18,19)/p-1
InChIKeyVBWBQQLSLHDXHU-UHFFFAOYSA-M
XLogP1.01
TPSA75.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,8,9,10-Tetrahydroazepino(2,1-b)quinazolin-12(6H)-one
CID 78144
Proquinazid
CID 11057771
Deoxyvasicinone
CID 68261
2-Propoxy-3-propyl-4(3H)-quinazolinone
CID 11770728
Ethyl 4-oxo-3,4-dihydroquinazoline-2-carboxylate
CID 135437466
2-(4-Oxo-3,4-dihydroquinazolin-3-yl)acetic acid
CID 729359
11H-Pyrido(2,1-b)quinazolin-11-one
CID 68478
3-methyl-2-[(E)-2-phenylethenyl]quinazolin-4-one
CID 5377595
4(3H)-Quinazolinone, 2-methyl-3-phenethyl-
CID 63248
3-Ethyl-4-quinazolinone
CID 63385
2,3-Dimethyl-4(3H)-quinazolinone
CID 64018
Methyl (4-oxoquinazolin-3(4H)-yl)acetate
CID 729512

Frequently Asked Questions

What is the IUPAC name of 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate?
The IUPAC name of 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate (CID 71432068) is 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate.
What is the SMILES notation for 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate?
The canonical SMILES for 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate is CCC(C(=O)[O-])n1c(C)nc2ccc(I)cc2c1=O.
What is the InChIKey of 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate?
The InChIKey is VBWBQQLSLHDXHU-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13IN2O3/c1-3-11(13(18)19)16-7(2)15-10-5-4-8(14)6-9(10)12(16)17/h4-6,11H,3H2,1-2H3,(H,18,19)/p-1.
What are the key properties of 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate?
2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate has a molecular weight of 371.15 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-iodo-2-methyl-4-oxoquinazolin-3-yl)butanoate is sourced from PubChem (CID 71432068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).