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

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

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Related Compounds

4-[Dideuterio-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]methyl]benzoic acid
CID 73602839
4-({[6-(4-Fluoro-3-methyl-benzylcarbamoyl)-pyrimidine-4-carbonyl]-amino}-methyl)-benzoic acid
CID 90101286
6-[[(2S,4R)-4-carboxy-1-(4-phenylphenyl)pentan-2-yl]carbamoyl]pyrimidine-4-carboxylic acid
CID 59608285
US8822534, Example 5-12
CID 59607908
Ethyl [4-({[6-(4-fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carbonyl]amino}methyl)phenyl]acetate
CID 10073128
(1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11510970
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11511291
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11532443
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11547715
(1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11583484
(1S)-1-[[6-[[3-[[(2-amino-3,4-dioxocyclobuten-1-yl)amino]methyl]-4-fluorophenyl]methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 11592134
6-(4-Fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carboxylic acid
CID 11694935

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).