ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C18H24N4O6 — CID 29103027

IUPACethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(=O)OCC)CC2)=N[C@H]1c1ccco1
InChIInChI=1S/C18H24N4O6/c1-3-26-16(24)13-14(12-6-5-11-28-12)19-17(20-15(13)23)21-7-9-22(10-8-21)18(25)27-4-2/h5-6,11,13-14H,3-4,7-10H2,1-2H3,(H,19,20,23)/t13-,14-/m0/s1
InChIKeyQPINWYWYRZQIIU-KBPBESRZSA-N
MW392.41 g/mol
LogP0.76
Rot. Bonds4

About ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 29103027) has the molecular formula C18H24N4O6 and a molecular weight of 392.41 g/mol. Its IUPAC name is ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID29103027
Molecular FormulaC18H24N4O6
Molecular Weight392.41 g/mol
Exact Mass392.17
IUPAC Nameethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(=O)OCC)CC2)=N[C@H]1c1ccco1
InChIInChI=1S/C18H24N4O6/c1-3-26-16(24)13-14(12-6-5-11-28-12)19-17(20-15(13)23)21-7-9-22(10-8-21)18(25)27-4-2/h5-6,11,13-14H,3-4,7-10H2,1-2H3,(H,19,20,23)/t13-,14-/m0/s1
InChIKeyQPINWYWYRZQIIU-KBPBESRZSA-N
XLogP0.76
TPSA113.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R,5S)-4-(4-chlorophenyl)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 27825444
ethyl 2-(4-ethoxycarbonylpiperazin-1-yl)-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229277
methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387274
methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387304
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
ethyl (4S,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110583
ethyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41475848
methyl (4R,5R)-4-(furan-2-yl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387294
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
methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387291
ethyl (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 42571724
ethyl (4S,5R)-2-(4-benzylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 7354462

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (CID 29103027) is ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)[C@@H]1C(=O)NC(N2CCN(C(=O)OCC)CC2)=N[C@H]1c1ccco1.
What is the InChIKey of ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QPINWYWYRZQIIU-KBPBESRZSA-N. The full InChI is InChI=1S/C18H24N4O6/c1-3-26-16(24)13-14(12-6-5-11-28-12)19-17(20-15(13)23)21-7-9-22(10-8-21)18(25)27-4-2/h5-6,11,13-14H,3-4,7-10H2,1-2H3,(H,19,20,23)/t13-,14-/m0/s1.
What are the key properties of ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 392.41 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 29103027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).