7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one

C22H24ClN3OSi — CID 59868231

IUPAC7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one
SMILESCC(C)c1nc2c(C#C[Si](C)(C)C)c(N)ccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3OSi/c1-14(2)21-25-20-17(12-13-28(3,4)5)19(24)11-10-18(20)22(27)26(21)16-8-6-15(23)7-9-16/h6-11,14H,24H2,1-5H3
InChIKeyPATFUQAYMOEUHI-UHFFFAOYSA-N
MW409.99 g/mol
LogP4.97
Rot. Bonds2

About 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one

7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one (PubChem CID 59868231) has the molecular formula C22H24ClN3OSi and a molecular weight of 409.99 g/mol. Its IUPAC name is 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one.

Molecular Properties

Compound Name7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one
PubChem CID59868231
Molecular FormulaC22H24ClN3OSi
Molecular Weight409.99 g/mol
Exact Mass409.14
IUPAC Name7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one
SMILESCC(C)c1nc2c(C#C[Si](C)(C)C)c(N)ccc2c(=O)n1-c1ccc(Cl)cc1
InChIInChI=1S/C22H24ClN3OSi/c1-14(2)21-25-20-17(12-13-28(3,4)5)19(24)11-10-18(20)22(27)26(21)16-8-6-15(23)7-9-16/h6-11,14H,24H2,1-5H3
InChIKeyPATFUQAYMOEUHI-UHFFFAOYSA-N
XLogP4.97
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.99
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one?
The IUPAC name of 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one (CID 59868231) is 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one.
What is the SMILES notation for 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one?
The canonical SMILES for 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one is CC(C)c1nc2c(C#C[Si](C)(C)C)c(N)ccc2c(=O)n1-c1ccc(Cl)cc1.
What is the InChIKey of 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one?
The InChIKey is PATFUQAYMOEUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3OSi/c1-14(2)21-25-20-17(12-13-28(3,4)5)19(24)11-10-18(20)22(27)26(21)16-8-6-15(23)7-9-16/h6-11,14H,24H2,1-5H3.
What are the key properties of 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one?
7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one has a molecular weight of 409.99 g/mol, XLogP of 4.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-(4-chlorophenyl)-2-propan-2-yl-8-(2-trimethylsilylethynyl)quinazolin-4-one is sourced from PubChem (CID 59868231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).