[(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C20H25ClN2O6 — CID 1050906

IUPAC[(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@@H]2CCCO2)cc(Cl)c1O
InChIInChI=1S/C20H25ClN2O6/c1-4-27-15-9-12(8-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)29-10-13-6-5-7-28-13/h8-9,13,17,24H,4-7,10H2,1-3H3,(H,22,26)/t13-,17+/m0/s1
InChIKeyUFLPIEPPBSOXHK-SUMWQHHRSA-N
MW424.88 g/mol
LogP3.14
Rot. Bonds6

About [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

[(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1050906) has the molecular formula C20H25ClN2O6 and a molecular weight of 424.88 g/mol. Its IUPAC name is [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1050906
Molecular FormulaC20H25ClN2O6
Molecular Weight424.88 g/mol
Exact Mass424.14
IUPAC Name[(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@@H]2CCCO2)cc(Cl)c1O
InChIInChI=1S/C20H25ClN2O6/c1-4-27-15-9-12(8-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)29-10-13-6-5-7-28-13/h8-9,13,17,24H,4-7,10H2,1-3H3,(H,22,26)/t13-,17+/m0/s1
InChIKeyUFLPIEPPBSOXHK-SUMWQHHRSA-N
XLogP3.14
TPSA97.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (4S)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1085742
prop-2-enyl (6S)-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7034949
2-phenoxyethyl 6-(3-chloro-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2882499
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108825
cyclopentyl 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864495
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1123445
propyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843950
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443880
[(2R)-oxolan-2-yl]methyl (4R)-4-(3-chloro-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7443881
methyl (6R)-6-(3,4-diethoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 838262
[(2R)-oxolan-2-yl]methyl (4R)-4-(4-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1267428

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1050906) is [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOc1cc([C@H]2NC(=O)N(C)C(C)=C2C(=O)OC[C@@H]2CCCO2)cc(Cl)c1O.
What is the InChIKey of [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is UFLPIEPPBSOXHK-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H25ClN2O6/c1-4-27-15-9-12(8-14(21)18(15)24)17-16(11(2)23(3)20(26)22-17)19(25)29-10-13-6-5-7-28-13/h8-9,13,17,24H,4-7,10H2,1-3H3,(H,22,26)/t13-,17+/m0/s1.
What are the key properties of [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
[(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxolan-2-yl]methyl (6R)-6-(3-chloro-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1050906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).