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

C17H22N2O4 — CID 722790

IUPAC[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OC
InChIInChI=1S/C17H22N2O4/c1-5-10(2)23-16(20)14-11(3)18-17(21)19-15(14)12-8-6-7-9-13(12)22-4/h6-10,15H,5H2,1-4H3,(H2,18,19,21)/t10-,15+/m0/s1
InChIKeyYHYCQZACDQTHLU-ZUZCIYMTSA-N
MW318.37 g/mol
LogP2.66
Rot. Bonds5

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

[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 722790) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID722790
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Name[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OC
InChIInChI=1S/C17H22N2O4/c1-5-10(2)23-16(20)14-11(3)18-17(21)19-15(14)12-8-6-7-9-13(12)22-4/h6-10,15H,5H2,1-4H3,(H2,18,19,21)/t10-,15+/m0/s1
InChIKeyYHYCQZACDQTHLU-ZUZCIYMTSA-N
XLogP2.66
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854869
[(2S)-butan-2-yl] (4R)-4-(2-chlorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 717429
propan-2-yl (4R)-4-(2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722758
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
[(2R)-butan-2-yl] (4R)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 752625
cyclooctyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2847243
cyclohexyl (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691145
(4-methylphenyl)methyl 4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854982
[(2R)-butan-2-yl] (4S)-4-(4-ethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 742670
2-phenoxyethyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7125042
[(2S)-butan-2-yl] (4S)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1250531
methyl (4S)-4-[2-[2-[2-[(4S)-5-methoxycarbonyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]ethoxy]phenyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 98152304

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 722790) is [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC[C@H](C)OC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccccc1OC.
What is the InChIKey of [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YHYCQZACDQTHLU-ZUZCIYMTSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-5-10(2)23-16(20)14-11(3)18-17(21)19-15(14)12-8-6-7-9-13(12)22-4/h6-10,15H,5H2,1-4H3,(H2,18,19,21)/t10-,15+/m0/s1.
What are the key properties of [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl] (4R)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 722790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).