[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H28N2O6 — CID 1263015

IUPAC[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)c1OC(C)C
InChIInChI=1S/C21H28N2O6/c1-12(2)29-19-15(8-5-9-16(19)26-4)18-17(13(3)22-21(25)23-18)20(24)28-11-14-7-6-10-27-14/h5,8-9,12,14,18H,6-7,10-11H2,1-4H3,(H2,22,23,25)/t14-,18+/m1/s1
InChIKeyLWMZIZYHRKJGML-KDOFPFPSSA-N
MW404.46 g/mol
LogP2.83
Rot. Bonds7

About [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 1263015) has the molecular formula C21H28N2O6 and a molecular weight of 404.46 g/mol. Its IUPAC name is [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID1263015
Molecular FormulaC21H28N2O6
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)c1OC(C)C
InChIInChI=1S/C21H28N2O6/c1-12(2)29-19-15(8-5-9-16(19)26-4)18-17(13(3)22-21(25)23-18)20(24)28-11-14-7-6-10-27-14/h5,8-9,12,14,18H,6-7,10-11H2,1-4H3,(H2,22,23,25)/t14-,18+/m1/s1
InChIKeyLWMZIZYHRKJGML-KDOFPFPSSA-N
XLogP2.83
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

cyclopentyl 4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2966309
oxolan-2-ylmethyl 4-(2-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855398
[(2S)-oxolan-2-yl]methyl (4S)-6-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1262308
oxolan-2-ylmethyl 4-(2-butoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855172
ethyl (4R)-4-(2,3-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 818245
[(2R)-oxolan-2-yl]methyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyridine-5-carboxylate
CID 7080923
[(2R)-oxolan-2-yl]methyl (4S)-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 715588
[(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
cyclohexylmethyl 6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2854673
cyclohexylmethyl (4S)-6-methyl-2-oxo-4-(2-propan-2-yloxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1007239
2-methylpropyl 4-(2-ethoxy-3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110843206

Frequently Asked Questions

What is the IUPAC name of [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 1263015) is [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cccc([C@@H]2NC(=O)NC(C)=C2C(=O)OC[C@H]2CCCO2)c1OC(C)C.
What is the InChIKey of [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is LWMZIZYHRKJGML-KDOFPFPSSA-N. The full InChI is InChI=1S/C21H28N2O6/c1-12(2)29-19-15(8-5-9-16(19)26-4)18-17(13(3)22-21(25)23-18)20(24)28-11-14-7-6-10-27-14/h5,8-9,12,14,18H,6-7,10-11H2,1-4H3,(H2,22,23,25)/t14-,18+/m1/s1.
What are the key properties of [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
[(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-oxolan-2-yl]methyl (4S)-4-(3-methoxy-2-propan-2-yloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 1263015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).