ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C25H30N2O4 — CID 110844979

About ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 110844979) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 110844979
• Molecular Formula: C25H30N2O4
• Molecular Weight: 422.53 g/mol
• Exact Mass: 422.22
• IUPAC Name: ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCCC1=C(C(=O)OCC)C(c2ccc(Oc3cccc(C)c3C)cc2)NC(=O)N1
• InChI: InChI=1S/C25H30N2O4/c1-5-7-10-20-22(24(28)30-6-2)23(27-25(29)26-20)18-12-14-19(15-13-18)31-21-11-8-9-16(3)17(21)4/h8-9,11-15,23H,5-7,10H2,1-4H3,(H2,26,27,29)
• InChIKey: AZRTXBDZVFZSIB-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 76.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.53
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 110844979) is ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCC1=C(C(=O)OCC)C(c2ccc(Oc3cccc(C)c3C)cc2)NC(=O)N1.

What is the InChIKey of ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is AZRTXBDZVFZSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-5-7-10-20-22(24(28)30-6-2)23(27-25(29)26-20)18-12-14-19(15-13-18)31-21-11-8-9-16(3)17(21)4/h8-9,11-15,23H,5-7,10H2,1-4H3,(H2,26,27,29).

What are the key properties of ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 422.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-butyl-4-[4-(2,3-dimethylphenoxy)phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 110844979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).