methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

C18H20N6O4 — CID 41387304

IUPACmethyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccco1
InChIInChI=1S/C18H20N6O4/c1-27-16(26)13-14(12-4-2-11-28-12)21-18(22-15(13)25)24-9-7-23(8-10-24)17-19-5-3-6-20-17/h2-6,11,13-14H,7-10H2,1H3,(H,21,22,25)/t13-,14-/m1/s1
InChIKeyYTKRDAATJXWKEN-ZIAGYGMSSA-N
MW384.40 g/mol
LogP0.21
Rot. Bonds3

About methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41387304) has the molecular formula C18H20N6O4 and a molecular weight of 384.40 g/mol. Its IUPAC name is methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41387304
Molecular FormulaC18H20N6O4
Molecular Weight384.40 g/mol
Exact Mass384.15
IUPAC Namemethyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)[C@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccco1
InChIInChI=1S/C18H20N6O4/c1-27-16(26)13-14(12-4-2-11-28-12)21-18(22-15(13)25)24-9-7-23(8-10-24)17-19-5-3-6-20-17/h2-6,11,13-14H,7-10H2,1H3,(H,21,22,25)/t13-,14-/m1/s1
InChIKeyYTKRDAATJXWKEN-ZIAGYGMSSA-N
XLogP0.21
TPSA113.16 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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 (4R,5S)-2-(4-ethoxycarbonylpiperazin-1-yl)-4-(furan-2-yl)-6-oxo-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 29103027
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 (4S,5S)-4-(4-fluorophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41088021
ethyl (4R,5R)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111274
ethyl (4R,5R)-4-(4-nitrophenyl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41111304
methyl (4R,5R)-2-(4-ethoxycarbonylpiperazin-1-yl)-6-oxo-4-phenyl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41387274
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-(furan-2-carbonyl)piperazin-1-yl]-6-oxo-4-(3,4,5-trimethoxyphenyl)-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 41475848
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 (4S,5S)-2-morpholin-4-yl-6-oxo-4-thiophen-2-yl-4,5-dihydro-1H-pyrimidine-5-carboxylate
CID 42571724

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 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) is methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)[C@H]1C(=O)NC(N2CCN(c3ncccn3)CC2)=N[C@@H]1c1ccco1.
What is the InChIKey of methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YTKRDAATJXWKEN-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H20N6O4/c1-27-16(26)13-14(12-4-2-11-28-12)21-18(22-15(13)25)24-9-7-23(8-10-24)17-19-5-3-6-20-17/h2-6,11,13-14H,7-10H2,1H3,(H,21,22,25)/t13-,14-/m1/s1.
What are the key properties of methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.40 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5R)-4-(furan-2-yl)-6-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)-4,5-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41387304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).