ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

About ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41387243) has the molecular formula C24H28N4O7 and a molecular weight of 484.51 g/mol. Its IUPAC name is ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name	ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID	41387243
Molecular Formula	C24H28N4O7
Molecular Weight	484.51 g/mol
Exact Mass	484.20
IUPAC Name	ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILES	CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(=O)c3ccco3)CC2)=N[C@H]1c1ccc(OC)cc1OC
InChI	InChI=1S/C24H28N4O7/c1-4-34-23(31)19-20(16-8-7-15(32-2)14-18(16)33-3)25-24(26-21(19)29)28-11-9-27(10-12-28)22(30)17-6-5-13-35-17/h5-8,13-14,19-20H,4,9-12H2,1-3H3,(H,25,26,29)/t19-,20-/m0/s1
InChIKey	GKJVUANUJTYANU-PMACEKPBSA-N
XLogP	1.46
TPSA	122.91 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.51
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41387243) is ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(=O)c3ccco3)CC2)=N[C@H]1c1ccc(OC)cc1OC.

What is the InChIKey of ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is GKJVUANUJTYANU-PMACEKPBSA-N. The full InChI is InChI=1S/C24H28N4O7/c1-4-34-23(31)19-20(16-8-7-15(32-2)14-18(16)33-3)25-24(26-21(19)29)28-11-9-27(10-12-28)22(30)17-6-5-13-35-17/h5-8,13-14,19-20H,4,9-12H2,1-3H3,(H,25,26,29)/t19-,20-/m0/s1.

What are the key properties of ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 484.51 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5S)-4-(2,4-dimethoxyphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41387243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).