methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

C21H24N4O5 — CID 41387291

IUPACmethyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(OC)c3)CC2)=N[C@H]1c1ccco1
InChIInChI=1S/C21H24N4O5/c1-28-15-6-3-5-14(13-15)24-8-10-25(11-9-24)21-22-18(16-7-4-12-30-16)17(19(26)23-21)20(27)29-2/h3-7,12-13,17-18H,8-11H2,1-2H3,(H,22,23,26)/t17-,18-/m0/s1
InChIKeyBJDVABVSYBLKOL-ROUUACIJSA-N
MW412.45 g/mol
LogP1.43
Rot. Bonds4

About methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate

methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41387291) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41387291
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namemethyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(OC)c3)CC2)=N[C@H]1c1ccco1
InChIInChI=1S/C21H24N4O5/c1-28-15-6-3-5-14(13-15)24-8-10-25(11-9-24)21-22-18(16-7-4-12-30-16)17(19(26)23-21)20(27)29-2/h3-7,12-13,17-18H,8-11H2,1-2H3,(H,22,23,26)/t17-,18-/m0/s1
InChIKeyBJDVABVSYBLKOL-ROUUACIJSA-N
XLogP1.43
TPSA96.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.43
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

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
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)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 40964537
ethyl (4S,5S)-4-(4-fluorophenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29110465
ethyl (4S,5S)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-methylphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29159886
ethyl (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103027
ethyl (4R,5R)-4-(2-methoxyphenyl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387262
methyl (4S,5S)-2-[4-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387273
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
ethyl 2-[4-(3-methoxyphenyl)piperazin-1-yl]-4-(3-nitrophenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17036409
ethyl 2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(4-methoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 17229278
ethyl (4R,5R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2,4-dimethoxyphenyl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387238

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)[C@@H]1C(=O)NC(N2CCN(c3cccc(OC)c3)CC2)=N[C@H]1c1ccco1.
What is the InChIKey of methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is BJDVABVSYBLKOL-ROUUACIJSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-28-15-6-3-5-14(13-15)24-8-10-25(11-9-24)21-22-18(16-7-4-12-30-16)17(19(26)23-21)20(27)29-2/h3-7,12-13,17-18H,8-11H2,1-2H3,(H,22,23,26)/t17-,18-/m0/s1.
What are the key properties of methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-(furan-2-yl)-2-[4-(3-methoxyphenyl)piperazin-1-yl]-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41387291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).