ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate

C24H27FN2O4 — CID 46003019

IUPACethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccc(C(C)C)c2)N(C)C(=O)NC1c1ccccc1F
InChIInChI=1S/C24H27FN2O4/c1-5-30-23(28)21-20(14-31-17-10-8-9-16(13-17)15(2)3)27(4)24(29)26-22(21)18-11-6-7-12-19(18)25/h6-13,15,22H,5,14H2,1-4H3,(H,26,29)
InChIKeyRPCBHKPTTRXDGY-UHFFFAOYSA-N
MW426.49 g/mol
LogP4.54
Rot. Bonds7

About ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 46003019) has the molecular formula C24H27FN2O4 and a molecular weight of 426.49 g/mol. Its IUPAC name is ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
PubChem CID46003019
Molecular FormulaC24H27FN2O4
Molecular Weight426.49 g/mol
Exact Mass426.20
IUPAC Nameethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COc2cccc(C(C)C)c2)N(C)C(=O)NC1c1ccccc1F
InChIInChI=1S/C24H27FN2O4/c1-5-30-23(28)21-20(14-31-17-10-8-9-16(13-17)15(2)3)27(4)24(29)26-22(21)18-11-6-7-12-19(18)25/h6-13,15,22H,5,14H2,1-4H3,(H,26,29)
InChIKeyRPCBHKPTTRXDGY-UHFFFAOYSA-N
XLogP4.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-(3-fluorophenyl)-3-methyl-2-oxo-4-[(4-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002903
ethyl 4-[(3-chlorophenoxy)methyl]-6-(2-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002996
ethyl 4-[(3,4-dimethylphenoxy)methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 46002943
ethyl 6-(3,5-dimethoxyphenyl)-4-[(2-fluorophenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002963
ethyl (6R)-6-(3-fluorophenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158271
ethyl (6R)-6-(2-fluorophenyl)-3,5-dimethyl-2-oxo-1,6-dihydropyrimidine-4-carboxylate
CID 762318
ethyl (6R)-4-[(2-fluorophenoxy)methyl]-6-(4-methoxyphenyl)-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 11922368
ethyl 6-(2,4-dimethylphenyl)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 46002930
ethyl (6S)-6-(3-methoxyphenyl)-3-methyl-2-oxo-4-[[3-(trifluoromethyl)phenoxy]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 93158567
ethyl (6S)-6-(2,4-dichlorophenyl)-4-[(2-methoxyphenoxy)methyl]-3-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 93158512
ethyl (6S)-3-methyl-4-[(4-methylsulfanylphenoxy)methyl]-2-oxo-6-(3-phenoxyphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 93158242
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate (CID 46003019) is ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(COc2cccc(C(C)C)c2)N(C)C(=O)NC1c1ccccc1F.
What is the InChIKey of ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RPCBHKPTTRXDGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O4/c1-5-30-23(28)21-20(14-31-17-10-8-9-16(13-17)15(2)3)27(4)24(29)26-22(21)18-11-6-7-12-19(18)25/h6-13,15,22H,5,14H2,1-4H3,(H,26,29).
What are the key properties of ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate?
ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 426.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-fluorophenyl)-3-methyl-2-oxo-4-[(3-propan-2-ylphenoxy)methyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 46003019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).