ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H31N3O5 — CID 51366413

About ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 51366413) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 51366413
• Molecular Formula: C23H31N3O5
• Molecular Weight: 429.52 g/mol
• Exact Mass: 429.23
• IUPAC Name: ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)NC1c1ccc(CC)cc1
• InChI: InChI=1S/C23H31N3O5/c1-3-16-5-7-17(8-6-16)20-19(21(27)29-4-2)18(24-22(28)25-20)15-26-11-9-23(10-12-26)30-13-14-31-23/h5-8,20H,3-4,9-15H2,1-2H3,(H2,24,25,28)
• InChIKey: BALTZAMZXXTOMR-UHFFFAOYSA-N
• XLogP: 2.26
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.52
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 51366413) is ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCC3(CC2)OCCO3)NC(=O)NC1c1ccc(CC)cc1.

What is the InChIKey of ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BALTZAMZXXTOMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-3-16-5-7-17(8-6-16)20-19(21(27)29-4-2)18(24-22(28)25-20)15-26-11-9-23(10-12-26)30-13-14-31-23/h5-8,20H,3-4,9-15H2,1-2H3,(H2,24,25,28).

What are the key properties of ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 51366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).