methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate

C19H23FN2O5 — CID 14955472

IUPACmethyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc(-c2ccc(F)cc2)n(CC(OC)OC)c1=O
InChIInChI=1S/C19H23FN2O5/c1-11(2)16-15(19(24)27-5)18(23)22(10-14(25-3)26-4)17(21-16)12-6-8-13(20)9-7-12/h6-9,11,14H,10H2,1-5H3
InChIKeyJRTPMFGUGVBMCI-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.58
Rot. Bonds7

About methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate

methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate (PubChem CID 14955472) has the molecular formula C19H23FN2O5 and a molecular weight of 378.40 g/mol. Its IUPAC name is methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate
PubChem CID14955472
Molecular FormulaC19H23FN2O5
Molecular Weight378.40 g/mol
Exact Mass378.16
IUPAC Namemethyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate
SMILESCOC(=O)c1c(C(C)C)nc(-c2ccc(F)cc2)n(CC(OC)OC)c1=O
InChIInChI=1S/C19H23FN2O5/c1-11(2)16-15(19(24)27-5)18(23)22(10-14(25-3)26-4)17(21-16)12-6-8-13(20)9-7-12/h6-9,11,14H,10H2,1-5H3
InChIKeyJRTPMFGUGVBMCI-UHFFFAOYSA-N
XLogP2.58
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate?
The IUPAC name of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate (CID 14955472) is methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate.
What is the SMILES notation for methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate?
The canonical SMILES for methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate is COC(=O)c1c(C(C)C)nc(-c2ccc(F)cc2)n(CC(OC)OC)c1=O.
What is the InChIKey of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate?
The InChIKey is JRTPMFGUGVBMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN2O5/c1-11(2)16-15(19(24)27-5)18(23)22(10-14(25-3)26-4)17(21-16)12-6-8-13(20)9-7-12/h6-9,11,14H,10H2,1-5H3.
What are the key properties of methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate?
methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate has a molecular weight of 378.40 g/mol, XLogP of 2.58, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate is sourced from PubChem (CID 14955472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).