oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C20H26N2O7 — CID 2855603

IUPACoxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-11-16(19(23)29-10-13-6-5-7-28-13)17(22-20(24)21-11)12-8-14(25-2)18(27-4)15(9-12)26-3/h8-9,13,17H,5-7,10H2,1-4H3,(H2,21,22,24)
InChIKeyYAJDFKVIKHCJHL-UHFFFAOYSA-N
MW406.44 g/mol
LogP2.06
Rot. Bonds7

About oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2855603) has the molecular formula C20H26N2O7 and a molecular weight of 406.44 g/mol. Its IUPAC name is oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameoxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2855603
Molecular FormulaC20H26N2O7
Molecular Weight406.44 g/mol
Exact Mass406.17
IUPAC Nameoxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)cc(OC)c1OC
InChIInChI=1S/C20H26N2O7/c1-11-16(19(23)29-10-13-6-5-7-28-13)17(22-20(24)21-11)12-8-14(25-2)18(27-4)15(9-12)26-3/h8-9,13,17H,5-7,10H2,1-4H3,(H2,21,22,24)
InChIKeyYAJDFKVIKHCJHL-UHFFFAOYSA-N
XLogP2.06
TPSA104.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2855603) is oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is COc1cc(C2NC(=O)NC(C)=C2C(=O)OCC2CCCO2)cc(OC)c1OC.
What is the InChIKey of oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is YAJDFKVIKHCJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O7/c1-11-16(19(23)29-10-13-6-5-7-28-13)17(22-20(24)21-11)12-8-14(25-2)18(27-4)15(9-12)26-3/h8-9,13,17H,5-7,10H2,1-4H3,(H2,21,22,24).
What are the key properties of oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-2-ylmethyl 6-methyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2855603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).