methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C21H21FN2O4 — CID 2980651

IUPACmethyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2ccc(F)cc2)NC(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C21H21FN2O4/c1-12-4-9-16(13(2)10-12)19-18(20(25)27-3)17(23-21(26)24-19)11-28-15-7-5-14(22)6-8-15/h4-10,19H,11H2,1-3H3,(H2,23,24,26)
InChIKeyVTOAJBQFRQNIAJ-UHFFFAOYSA-N
MW384.41 g/mol
LogP3.30
Rot. Bonds5

About methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2980651) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2980651
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Namemethyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(COc2ccc(F)cc2)NC(=O)NC1c1ccc(C)cc1C
InChIInChI=1S/C21H21FN2O4/c1-12-4-9-16(13(2)10-12)19-18(20(25)27-3)17(23-21(26)24-19)11-28-15-7-5-14(22)6-8-15/h4-10,19H,11H2,1-3H3,(H2,23,24,26)
InChIKeyVTOAJBQFRQNIAJ-UHFFFAOYSA-N
XLogP3.30
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2980651) is methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is COC(=O)C1=C(COc2ccc(F)cc2)NC(=O)NC1c1ccc(C)cc1C.
What is the InChIKey of methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is VTOAJBQFRQNIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-12-4-9-16(13(2)10-12)19-18(20(25)27-3)17(23-21(26)24-19)11-28-15-7-5-14(22)6-8-15/h4-10,19H,11H2,1-3H3,(H2,23,24,26).
What are the key properties of methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 384.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethylphenyl)-6-[(4-fluorophenoxy)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2980651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).