4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide

C36H41N5O7 — CID 69067841

About 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide

4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide (PubChem CID 69067841) has the molecular formula C36H41N5O7 and a molecular weight of 655.75 g/mol. Its IUPAC name is 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
• PubChem CID: 69067841
• Molecular Formula: C36H41N5O7
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.30
• IUPAC Name: 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide
• SMILES: CCN(CC)C(=O)C=Cc1ccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1
• InChI: InChI=1S/C36H41N5O7/c1-9-41(10-2)31(42)17-15-24-14-16-27(28(18-24)44-5)48-35-26(34(43)39-32-22(3)12-11-13-23(32)4)21-37-36(40-35)38-25-19-29(45-6)33(47-8)30(20-25)46-7/h11-21H,9-10H2,1-8H3,(H,39,43)(H,37,38,40)
• InChIKey: BAFJTNFMDDQRPR-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 133.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide?

The IUPAC name of 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide (CID 69067841) is 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide.

What is the SMILES notation for 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide?

The canonical SMILES for 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide is CCN(CC)C(=O)C=Cc1ccc(Oc2nc(Nc3cc(OC)c(OC)c(OC)c3)ncc2C(=O)Nc2c(C)cccc2C)c(OC)c1.

What is the InChIKey of 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide?

The InChIKey is BAFJTNFMDDQRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N5O7/c1-9-41(10-2)31(42)17-15-24-14-16-27(28(18-24)44-5)48-35-26(34(43)39-32-22(3)12-11-13-23(32)4)21-37-36(40-35)38-25-19-29(45-6)33(47-8)30(20-25)46-7/h11-21H,9-10H2,1-8H3,(H,39,43)(H,37,38,40).

What are the key properties of 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide?

4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide has a molecular weight of 655.75 g/mol, XLogP of 6.80, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(diethylamino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]-N-(2,6-dimethylphenyl)-2-(3,4,5-trimethoxyanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 69067841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).