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

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

ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41387250) has the molecular formula C23H26N4O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name	ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID	41387250
Molecular Formula	C23H26N4O6
Molecular Weight	454.48 g/mol
Exact Mass	454.19
IUPAC Name	ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-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]1c1ccccc1OC
InChI	InChI=1S/C23H26N4O6/c1-3-32-22(30)18-19(15-7-4-5-8-16(15)31-2)24-23(25-20(18)28)27-12-10-26(11-13-27)21(29)17-9-6-14-33-17/h4-9,14,18-19H,3,10-13H2,1-2H3,(H,24,25,28)/t18-,19+/m1/s1
InChIKey	HSDOEYWFFOZTEN-MOPGFXCFSA-N
XLogP	1.45
TPSA	113.68 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.48
LogP ≤ 5	1.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 41387250) is ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-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]1c1ccccc1OC.

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

The InChIKey is HSDOEYWFFOZTEN-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H26N4O6/c1-3-32-22(30)18-19(15-7-4-5-8-16(15)31-2)24-23(25-20(18)28)27-12-10-26(11-13-27)21(29)17-9-6-14-33-17/h4-9,14,18-19H,3,10-13H2,1-2H3,(H,24,25,28)/t18-,19+/m1/s1.

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

ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4R,5R)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41387250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).