3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid

C20H20N4O3 — CID 118092858

IUPAC3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3ccc(CCC(=O)O)nc3)c2)n1
InChIInChI=1S/C20H20N4O3/c1-13-9-15(14-3-4-16(22-12-14)5-6-19(25)26)11-17(10-13)23-20-21-8-7-18(24-20)27-2/h3-4,7-12H,5-6H2,1-2H3,(H,25,26)(H,21,23,24)
InChIKeyRIVZTBNYBJGRRH-UHFFFAOYSA-N
MW364.41 g/mol
LogP3.62
Rot. Bonds7

About 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid

3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid (PubChem CID 118092858) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid
PubChem CID118092858
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid
SMILESCOc1ccnc(Nc2cc(C)cc(-c3ccc(CCC(=O)O)nc3)c2)n1
InChIInChI=1S/C20H20N4O3/c1-13-9-15(14-3-4-16(22-12-14)5-6-19(25)26)11-17(10-13)23-20-21-8-7-18(24-20)27-2/h3-4,7-12H,5-6H2,1-2H3,(H,25,26)(H,21,23,24)
InChIKeyRIVZTBNYBJGRRH-UHFFFAOYSA-N
XLogP3.62
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid with MolForge

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Related Compounds

ethyl 3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoate
CID 118092663
3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanamide
CID 118093003
4-hydroxy-4-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]cyclohexane-1-carboxylic acid
CID 118093066
3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 72706872
3-[6-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]pyrazin-2-yl]propanoic acid
CID 72709228
3-[5-[3-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]propanoic acid
CID 118092554
(2S)-2-hydroxy-3-[4-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]pyrazol-1-yl]propanamide
CID 140679212
[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]methanesulfonamide
CID 67430239
tert-butyl 2-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]acetate
CID 131735889
[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]methylurea
CID 135221265
4-methoxy-N-[3-methyl-5-(6-pentan-3-yl-2-pyridinyl)phenyl]pyrimidin-2-amine
CID 135221220
ethyl 3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-3-pyridinyl]propanoate
CID 118092867

Frequently Asked Questions

What is the IUPAC name of 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid?
The IUPAC name of 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid (CID 118092858) is 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid?
The canonical SMILES for 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid is COc1ccnc(Nc2cc(C)cc(-c3ccc(CCC(=O)O)nc3)c2)n1.
What is the InChIKey of 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid?
The InChIKey is RIVZTBNYBJGRRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3/c1-13-9-15(14-3-4-16(22-12-14)5-6-19(25)26)11-17(10-13)23-20-21-8-7-18(24-20)27-2/h3-4,7-12H,5-6H2,1-2H3,(H,25,26)(H,21,23,24).
What are the key properties of 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid?
3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid has a molecular weight of 364.41 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[3-[(4-methoxypyrimidin-2-yl)amino]-5-methylphenyl]-2-pyridinyl]propanoic acid is sourced from PubChem (CID 118092858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).