ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C16H16F3N3O5 — CID 42939903

IUPACethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(C(F)(F)F)cn2)NC(=O)NC1C
InChIInChI=1S/C16H16F3N3O5/c1-3-26-14(24)12-8(2)21-15(25)22-11(12)7-27-13(23)10-5-4-9(6-20-10)16(17,18)19/h4-6,8H,3,7H2,1-2H3,(H2,21,22,25)
InChIKeySCXVTAQQHNMLMX-UHFFFAOYSA-N
MW387.31 g/mol
LogP1.78
Rot. Bonds5

About ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 42939903) has the molecular formula C16H16F3N3O5 and a molecular weight of 387.31 g/mol. Its IUPAC name is ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID42939903
Molecular FormulaC16H16F3N3O5
Molecular Weight387.31 g/mol
Exact Mass387.10
IUPAC Nameethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)c2ccc(C(F)(F)F)cn2)NC(=O)NC1C
InChIInChI=1S/C16H16F3N3O5/c1-3-26-14(24)12-8(2)21-15(25)22-11(12)7-27-13(23)10-5-4-9(6-20-10)16(17,18)19/h4-6,8H,3,7H2,1-2H3,(H2,21,22,25)
InChIKeySCXVTAQQHNMLMX-UHFFFAOYSA-N
XLogP1.78
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.31
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 42939903) is ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)c2ccc(C(F)(F)F)cn2)NC(=O)NC1C.
What is the InChIKey of ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is SCXVTAQQHNMLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O5/c1-3-26-14(24)12-8(2)21-15(25)22-11(12)7-27-13(23)10-5-4-9(6-20-10)16(17,18)19/h4-6,8H,3,7H2,1-2H3,(H2,21,22,25).
What are the key properties of ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 387.31 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-oxo-6-[[5-(trifluoromethyl)pyridine-2-carbonyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 42939903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).