2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

C27H26ClN3O7 — CID 15989677

IUPAC2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1
InChIInChI=1S/C27H26ClN3O7/c1-35-18-9-17(10-19(11-18)36-2)29-25(32)15-30-22-13-24(38-4)23(37-3)12-20(22)26(33)31(27(30)34)14-16-7-5-6-8-21(16)28/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeySJGJYNOVPWRYQW-UHFFFAOYSA-N
MW539.97 g/mol
LogP3.54
Rot. Bonds9

About 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide

2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (PubChem CID 15989677) has the molecular formula C27H26ClN3O7 and a molecular weight of 539.97 g/mol. Its IUPAC name is 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
PubChem CID15989677
Molecular FormulaC27H26ClN3O7
Molecular Weight539.97 g/mol
Exact Mass539.15
IUPAC Name2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1
InChIInChI=1S/C27H26ClN3O7/c1-35-18-9-17(10-19(11-18)36-2)29-25(32)15-30-22-13-24(38-4)23(37-3)12-20(22)26(33)31(27(30)34)14-16-7-5-6-8-21(16)28/h5-13H,14-15H2,1-4H3,(H,29,32)
InChIKeySJGJYNOVPWRYQW-UHFFFAOYSA-N
XLogP3.54
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide (CID 15989677) is 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is COc1cc(NC(=O)Cn2c(=O)n(Cc3ccccc3Cl)c(=O)c3cc(OC)c(OC)cc32)cc(OC)c1.
What is the InChIKey of 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is SJGJYNOVPWRYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O7/c1-35-18-9-17(10-19(11-18)36-2)29-25(32)15-30-22-13-24(38-4)23(37-3)12-20(22)26(33)31(27(30)34)14-16-7-5-6-8-21(16)28/h5-13H,14-15H2,1-4H3,(H,29,32).
What are the key properties of 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide?
2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide has a molecular weight of 539.97 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-chlorophenyl)methyl]-6,7-dimethoxy-2,4-dioxoquinazolin-1-yl]-N-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 15989677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).