2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid

C14H15N3O2 — CID 82514047

IUPAC2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid
SMILESCC(Cc1ccc(Nc2ncccn2)cc1)C(=O)O
InChIInChI=1S/C14H15N3O2/c1-10(13(18)19)9-11-3-5-12(6-4-11)17-14-15-7-2-8-16-14/h2-8,10H,9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNMQOMLPRXHWIEP-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.48
Rot. Bonds5

About 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid

2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid (PubChem CID 82514047) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid
PubChem CID82514047
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid
SMILESCC(Cc1ccc(Nc2ncccn2)cc1)C(=O)O
InChIInChI=1S/C14H15N3O2/c1-10(13(18)19)9-11-3-5-12(6-4-11)17-14-15-7-2-8-16-14/h2-8,10H,9H2,1H3,(H,18,19)(H,15,16,17)
InChIKeyNMQOMLPRXHWIEP-UHFFFAOYSA-N
XLogP2.48
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 167986727
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(2R)-2-methyl-3-[4-[[2-(6-methyl-3-pyridinyl)acetyl]amino]phenyl]propanoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid?
The IUPAC name of 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid (CID 82514047) is 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid.
What is the SMILES notation for 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid?
The canonical SMILES for 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid is CC(Cc1ccc(Nc2ncccn2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid?
The InChIKey is NMQOMLPRXHWIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-10(13(18)19)9-11-3-5-12(6-4-11)17-14-15-7-2-8-16-14/h2-8,10H,9H2,1H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid?
2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid has a molecular weight of 257.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-(pyrimidin-2-ylamino)phenyl]propanoic acid is sourced from PubChem (CID 82514047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).