4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

C22H19FN4O4 — CID 25006862

IUPAC4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19FN4O4/c1-13(15-4-6-16(7-5-15)22(30)31)27-21(29)19-10-18(25-12-26-19)20(28)24-11-14-2-8-17(23)9-3-14/h2-10,12-13H,11H2,1H3,(H,24,28)(H,27,29)(H,30,31)/t13-/m0/s1
InChIKeySPBBBXGOTGDSOI-ZDUSSCGKSA-N
MW422.42 g/mol
LogP2.73
Rot. Bonds7

About 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (PubChem CID 25006862) has the molecular formula C22H19FN4O4 and a molecular weight of 422.42 g/mol. Its IUPAC name is 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
PubChem CID25006862
Molecular FormulaC22H19FN4O4
Molecular Weight422.42 g/mol
Exact Mass422.14
IUPAC Name4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H19FN4O4/c1-13(15-4-6-16(7-5-15)22(30)31)27-21(29)19-10-18(25-12-26-19)20(28)24-11-14-2-8-17(23)9-3-14/h2-10,12-13H,11H2,1H3,(H,24,28)(H,27,29)(H,30,31)/t13-/m0/s1
InChIKeySPBBBXGOTGDSOI-ZDUSSCGKSA-N
XLogP2.73
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

Pyrimidine-4,6-dicarboxylic acid bis-(4-fluoro-3-methyl-benzylamide)
CID 5289110
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
3-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647107
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
3-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440659
4-[[6-[(3-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11561070
4-[[6-[(4-Fluorophenyl)methylcarbamoyl]-4-oxopyrido[3,4-d]pyrimidin-3-yl]methyl]benzoic acid
CID 11618883
1-[2-fluoro-4-(6-{[(2R)-2-hydroxy-2-phenyl-ethyl]amino}-pyrimidin-4-yl)-phenyl]ethanone
CID 44204237
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
4-[6-[3-Amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl]benzoic acid
CID 44440660

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid (CID 25006862) is 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)ncn1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is SPBBBXGOTGDSOI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19FN4O4/c1-13(15-4-6-16(7-5-15)22(30)31)27-21(29)19-10-18(25-12-26-19)20(28)24-11-14-2-8-17(23)9-3-14/h2-10,12-13H,11H2,1H3,(H,24,28)(H,27,29)(H,30,31)/t13-/m0/s1.
What are the key properties of 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 422.42 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[6-[(4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 25006862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).