2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

C20H26N2O5 — CID 15467041

IUPAC2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCOC(=O)C(C)(C)C)C(c2ccccc2)N(C)C(=O)N1C
InChIInChI=1S/C20H26N2O5/c1-13-15(17(23)26-12-27-18(24)20(2,3)4)16(14-10-8-7-9-11-14)22(6)19(25)21(13)5/h7-11,16H,12H2,1-6H3
InChIKeySMYPUKCVKYRCRM-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.09
Rot. Bonds4

About 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate

2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (PubChem CID 15467041) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
PubChem CID15467041
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OCOC(=O)C(C)(C)C)C(c2ccccc2)N(C)C(=O)N1C
InChIInChI=1S/C20H26N2O5/c1-13-15(17(23)26-12-27-18(24)20(2,3)4)16(14-10-8-7-9-11-14)22(6)19(25)21(13)5/h7-11,16H,12H2,1-6H3
InChIKeySMYPUKCVKYRCRM-UHFFFAOYSA-N
XLogP3.09
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate (CID 15467041) is 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is CC1=C(C(=O)OCOC(=O)C(C)(C)C)C(c2ccccc2)N(C)C(=O)N1C.
What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
The InChIKey is SMYPUKCVKYRCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-13-15(17(23)26-12-27-18(24)20(2,3)4)16(14-10-8-7-9-11-14)22(6)19(25)21(13)5/h7-11,16H,12H2,1-6H3.
What are the key properties of 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate?
2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate has a molecular weight of 374.44 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyloxymethyl 1,3,6-trimethyl-2-oxo-4-phenyl-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 15467041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).