6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

C14H18IN3O4Si — CID 169320732

IUPAC6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCn1cnc2ccc(I)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C14H18IN3O4Si/c1-23(2,3)7-6-22-9-17-8-16-11-5-4-10(15)13(18(20)21)12(11)14(17)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHFBRSZWPTVTIGZ-UHFFFAOYSA-N
MW447.31 g/mol
LogP3.22
Rot. Bonds6

About 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one

6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (PubChem CID 169320732) has the molecular formula C14H18IN3O4Si and a molecular weight of 447.31 g/mol. Its IUPAC name is 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.

Molecular Properties

Compound Name6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
PubChem CID169320732
Molecular FormulaC14H18IN3O4Si
Molecular Weight447.31 g/mol
Exact Mass447.01
IUPAC Name6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one
SMILESC[Si](C)(C)CCOCn1cnc2ccc(I)c([N+](=O)[O-])c2c1=O
InChIInChI=1S/C14H18IN3O4Si/c1-23(2,3)7-6-22-9-17-8-16-11-5-4-10(15)13(18(20)21)12(11)14(17)19/h4-5,8H,6-7,9H2,1-3H3
InChIKeyHFBRSZWPTVTIGZ-UHFFFAOYSA-N
XLogP3.22
TPSA87.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-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 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The IUPAC name of 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one (CID 169320732) is 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one.
What is the SMILES notation for 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The canonical SMILES for 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is C[Si](C)(C)CCOCn1cnc2ccc(I)c([N+](=O)[O-])c2c1=O.
What is the InChIKey of 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
The InChIKey is HFBRSZWPTVTIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN3O4Si/c1-23(2,3)7-6-22-9-17-8-16-11-5-4-10(15)13(18(20)21)12(11)14(17)19/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one?
6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one has a molecular weight of 447.31 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-iodo-5-nitro-3-(2-trimethylsilylethoxymethyl)quinazolin-4-one is sourced from PubChem (CID 169320732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).