2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one

C28H31N7O3Si — CID 67982585

IUPAC2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1-c1cnnn1COCC[Si](C)(C)C
InChIInChI=1S/C28H31N7O3Si/c1-37-26-23(25-17-31-33-34(25)18-38-12-13-39(2,3)4)15-20(16-30-26)19-10-11-24-22(14-19)27(36)35(28(29)32-24)21-8-6-5-7-9-21/h5-11,14-17H,12-13,18H2,1-4H3,(H2,29,32)
InChIKeyBCVGBBKFIQFRGM-UHFFFAOYSA-N
MW541.69 g/mol
LogP4.61
Rot. Bonds9

About 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one

2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one (PubChem CID 67982585) has the molecular formula C28H31N7O3Si and a molecular weight of 541.69 g/mol. Its IUPAC name is 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one.

Molecular Properties

Compound Name2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one
PubChem CID67982585
Molecular FormulaC28H31N7O3Si
Molecular Weight541.69 g/mol
Exact Mass541.23
IUPAC Name2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one
SMILESCOc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1-c1cnnn1COCC[Si](C)(C)C
InChIInChI=1S/C28H31N7O3Si/c1-37-26-23(25-17-31-33-34(25)18-38-12-13-39(2,3)4)15-20(16-30-26)19-10-11-24-22(14-19)27(36)35(28(29)32-24)21-8-6-5-7-9-21/h5-11,14-17H,12-13,18H2,1-4H3,(H2,29,32)
InChIKeyBCVGBBKFIQFRGM-UHFFFAOYSA-N
XLogP4.61
TPSA122.97 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.69
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one?
The IUPAC name of 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one (CID 67982585) is 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one.
What is the SMILES notation for 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one?
The canonical SMILES for 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one is COc1ncc(-c2ccc3nc(N)n(-c4ccccc4)c(=O)c3c2)cc1-c1cnnn1COCC[Si](C)(C)C.
What is the InChIKey of 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one?
The InChIKey is BCVGBBKFIQFRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O3Si/c1-37-26-23(25-17-31-33-34(25)18-38-12-13-39(2,3)4)15-20(16-30-26)19-10-11-24-22(14-19)27(36)35(28(29)32-24)21-8-6-5-7-9-21/h5-11,14-17H,12-13,18H2,1-4H3,(H2,29,32).
What are the key properties of 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one?
2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one has a molecular weight of 541.69 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[6-methoxy-5-[3-(2-trimethylsilylethoxymethyl)triazol-4-yl]-3-pyridinyl]-3-phenylquinazolin-4-one is sourced from PubChem (CID 67982585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).