ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H24ClFN2O5S — CID 16798722

IUPACethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24ClFN2O5S/c1-4-32-22(28)20-19(12-33(30,31)16-9-10-18(25)17(24)11-16)26-23(29)27-21(20)15-7-5-14(6-8-15)13(2)3/h5-11,13,21H,4,12H2,1-3H3,(H2,26,27,29)
InChIKeyQIAOHGRWNPADPH-UHFFFAOYSA-N
MW494.97 g/mol
LogP4.25
Rot. Bonds7

About ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 16798722) has the molecular formula C23H24ClFN2O5S and a molecular weight of 494.97 g/mol. Its IUPAC name is ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID16798722
Molecular FormulaC23H24ClFN2O5S
Molecular Weight494.97 g/mol
Exact Mass494.11
IUPAC Nameethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)NC1c1ccc(C(C)C)cc1
InChIInChI=1S/C23H24ClFN2O5S/c1-4-32-22(28)20-19(12-33(30,31)16-9-10-18(25)17(24)11-16)26-23(29)27-21(20)15-7-5-14(6-8-15)13(2)3/h5-11,13,21H,4,12H2,1-3H3,(H2,26,27,29)
InChIKeyQIAOHGRWNPADPH-UHFFFAOYSA-N
XLogP4.25
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 16798722) is ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(CS(=O)(=O)c2ccc(F)c(Cl)c2)NC(=O)NC1c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is QIAOHGRWNPADPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O5S/c1-4-32-22(28)20-19(12-33(30,31)16-9-10-18(25)17(24)11-16)26-23(29)27-21(20)15-7-5-14(6-8-15)13(2)3/h5-11,13,21H,4,12H2,1-3H3,(H2,26,27,29).
What are the key properties of ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 494.97 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(3-chloro-4-fluorophenyl)sulfonylmethyl]-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 16798722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).