ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate

C22H23FN2O3 — CID 91459388

IUPACethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)=NC(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H23FN2O3/c1-4-28-21(26)18-19(15-7-5-14(6-8-15)13(2)3)24-22(27)25-20(18)16-9-11-17(23)12-10-16/h5-13,18-19H,4H2,1-3H3,(H,24,27)
InChIKeyAVMYWBPKQNBBOW-UHFFFAOYSA-N
MW382.44 g/mol
LogP4.38
Rot. Bonds5

About ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate

ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 91459388) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID91459388
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Nameethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1C(c2ccc(F)cc2)=NC(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C22H23FN2O3/c1-4-28-21(26)18-19(15-7-5-14(6-8-15)13(2)3)24-22(27)25-20(18)16-9-11-17(23)12-10-16/h5-13,18-19H,4H2,1-3H3,(H,24,27)
InChIKeyAVMYWBPKQNBBOW-UHFFFAOYSA-N
XLogP4.38
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-(4-fluorophenyl)-6-hydroxy-2-phenyl-4,5-dihydro-5-pyrimidinecarboxylate
CID 3756737
Ethyl 6-hydroxy-4-(4-isopropylphenyl)-2-phenyl-4,5-dihydro-5-pyrimidinecarboxylate
CID 4400341
Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4a)
CID 57222749
Ethyl 6-methyl-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4f)
CID 91074443
Ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-3-phenylpropanoate
CID 19757290
Ethyl 3-[5-(4-carbamimidoylphenyl)pentanoylamino]-4-phenylbutanoate
CID 19757328
Ethyl 6-methyl-4-(4-methylphenyl)-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate (4l)
CID 91899695
ethyl 6-(2,4-difluorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91351824
Ethyl 4-(4-fluorophenyl)-6-methyl-2-oxohexahydropyrimidine-5-carboxylate
CID 75235962
ethyl 6-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91081455
ethyl 6-(3-fluorophenyl)-4-methyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91184674
ethyl 4-methyl-6-phenyl-2-sulfanylidene-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91401373

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 91459388) is ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1C(c2ccc(F)cc2)=NC(=O)NC1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AVMYWBPKQNBBOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-4-28-21(26)18-19(15-7-5-14(6-8-15)13(2)3)24-22(27)25-20(18)16-9-11-17(23)12-10-16/h5-13,18-19H,4H2,1-3H3,(H,24,27).
What are the key properties of ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluorophenyl)-2-oxo-6-(4-propan-2-ylphenyl)-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 91459388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).