6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid

C24H22FN3O5 — CID 59607816

IUPAC6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C24H22FN3O5/c1-2-33-22(29)12-19(28-23(30)20-13-21(24(31)32)27-14-26-20)10-15-6-8-16(9-7-15)17-4-3-5-18(25)11-17/h3-9,11,13-14,19H,2,10,12H2,1H3,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeyLJUMGTMDTRSIGC-LJQANCHMSA-N
MW451.45 g/mol
LogP3.28
Rot. Bonds9

About 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid

6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 59607816) has the molecular formula C24H22FN3O5 and a molecular weight of 451.45 g/mol. Its IUPAC name is 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
PubChem CID59607816
Molecular FormulaC24H22FN3O5
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
SMILESCCOC(=O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cc(C(=O)O)ncn1
InChIInChI=1S/C24H22FN3O5/c1-2-33-22(29)12-19(28-23(30)20-13-21(24(31)32)27-14-26-20)10-15-6-8-16(9-7-15)17-4-3-5-18(25)11-17/h3-9,11,13-14,19H,2,10,12H2,1H3,(H,28,30)(H,31,32)/t19-/m1/s1
InChIKeyLJUMGTMDTRSIGC-LJQANCHMSA-N
XLogP3.28
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid (CID 59607816) is 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is CCOC(=O)C[C@@H](Cc1ccc(-c2cccc(F)c2)cc1)NC(=O)c1cc(C(=O)O)ncn1.
What is the InChIKey of 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is LJUMGTMDTRSIGC-LJQANCHMSA-N. The full InChI is InChI=1S/C24H22FN3O5/c1-2-33-22(29)12-19(28-23(30)20-13-21(24(31)32)27-14-26-20)10-15-6-8-16(9-7-15)17-4-3-5-18(25)11-17/h3-9,11,13-14,19H,2,10,12H2,1H3,(H,28,30)(H,31,32)/t19-/m1/s1.
What are the key properties of 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid?
6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 451.45 g/mol, XLogP of 3.28, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R)-4-ethoxy-1-[4-(3-fluorophenyl)phenyl]-4-oxobutan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 59607816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).