2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid

C20H17N3O3 — CID 110097889

IUPAC2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid
SMILESO=C(Cc1ccccc1)NCc1ncc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C20H17N3O3/c24-19(10-14-6-2-1-3-7-14)23-13-18-21-11-15(12-22-18)16-8-4-5-9-17(16)20(25)26/h1-9,11-12H,10,13H2,(H,23,24)(H,25,26)
InChIKeyWEWHNNMMARWIMX-UHFFFAOYSA-N
MW347.37 g/mol
LogP2.70
Rot. Bonds6

About 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid

2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid (PubChem CID 110097889) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid
PubChem CID110097889
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid
SMILESO=C(Cc1ccccc1)NCc1ncc(-c2ccccc2C(=O)O)cn1
InChIInChI=1S/C20H17N3O3/c24-19(10-14-6-2-1-3-7-14)23-13-18-21-11-15(12-22-18)16-8-4-5-9-17(16)20(25)26/h1-9,11-12H,10,13H2,(H,23,24)(H,25,26)
InChIKeyWEWHNNMMARWIMX-UHFFFAOYSA-N
XLogP2.70
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-{[4-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962
4-(5-Heptylpyrimidin-2-yl)benzoic acid
CID 13765519
3-(Pyrimidin-2-yl)benzoic acid
CID 22317373
Bcx-3607
CID 9912630
4-[4-[5-[3-[[(2-Aminoacetyl)-methylamino]methyl]phenyl]pyrimidin-2-yl]piperazin-1-yl]benzoic acid;dihydrochloride
CID 137651583
4-[2-[4-(Dimethylcarbamoyl)anilino]pyrimidin-5-yl]benzoic acid
CID 145987956
2-{[4-(Pyrimidin-2-yl)piperazin-1-yl]carbonyl}benzoic acid
CID 2815240
3-[[4-[(1R)-1-(5-phenylpyrimidin-2-yl)oxypentyl]benzoyl]amino]propanoic acid
CID 145986381
3-[[4-[1-(5-Phenylpyrimidin-2-yl)oxypentyl]benzoyl]amino]propanoic acid
CID 145990090
3-[[4-[(1S)-1-(5-phenylpyrimidin-2-yl)oxypentyl]benzoyl]amino]propanoic acid
CID 145993424

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
The IUPAC name of 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid (CID 110097889) is 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid.
What is the SMILES notation for 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
The canonical SMILES for 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid is O=C(Cc1ccccc1)NCc1ncc(-c2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
The InChIKey is WEWHNNMMARWIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c24-19(10-14-6-2-1-3-7-14)23-13-18-21-11-15(12-22-18)16-8-4-5-9-17(16)20(25)26/h1-9,11-12H,10,13H2,(H,23,24)(H,25,26).
What are the key properties of 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid?
2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid has a molecular weight of 347.37 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(2-phenylacetyl)amino]methyl]pyrimidin-5-yl]benzoic acid is sourced from PubChem (CID 110097889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).