2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide

C27H27N3O5 — CID 6621523

IUPAC2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(CCn2c(=O)c3ccccc3n(CC(=O)N(C)c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C27H27N3O5/c1-28(20-9-5-4-6-10-20)25(31)18-30-22-12-8-7-11-21(22)26(32)29(27(30)33)16-15-19-13-14-23(34-2)24(17-19)35-3/h4-14,17H,15-16,18H2,1-3H3
InChIKeyPIXFWDKHLDMAFN-UHFFFAOYSA-N
MW473.53 g/mol
LogP3.09
Rot. Bonds8

About 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide

2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide (PubChem CID 6621523) has the molecular formula C27H27N3O5 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide.

Molecular Properties

Compound Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide
PubChem CID6621523
Molecular FormulaC27H27N3O5
Molecular Weight473.53 g/mol
Exact Mass473.20
IUPAC Name2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide
SMILESCOc1ccc(CCn2c(=O)c3ccccc3n(CC(=O)N(C)c3ccccc3)c2=O)cc1OC
InChIInChI=1S/C27H27N3O5/c1-28(20-9-5-4-6-10-20)25(31)18-30-22-12-8-7-11-21(22)26(32)29(27(30)33)16-15-19-13-14-23(34-2)24(17-19)35-3/h4-14,17H,15-16,18H2,1-3H3
InChIKeyPIXFWDKHLDMAFN-UHFFFAOYSA-N
XLogP3.09
TPSA82.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide?
The IUPAC name of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide (CID 6621523) is 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide.
What is the SMILES notation for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide?
The canonical SMILES for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide is COc1ccc(CCn2c(=O)c3ccccc3n(CC(=O)N(C)c3ccccc3)c2=O)cc1OC.
What is the InChIKey of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide?
The InChIKey is PIXFWDKHLDMAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5/c1-28(20-9-5-4-6-10-20)25(31)18-30-22-12-8-7-11-21(22)26(32)29(27(30)33)16-15-19-13-14-23(34-2)24(17-19)35-3/h4-14,17H,15-16,18H2,1-3H3.
What are the key properties of 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide?
2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide has a molecular weight of 473.53 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(3,4-dimethoxyphenyl)ethyl]-2,4-dioxoquinazolin-1-yl]-N-methyl-N-phenylacetamide is sourced from PubChem (CID 6621523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).