2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid

C15H16N2O2 — CID 79418377

IUPAC2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
SMILESCc1ccc(CC(Cc2ncccn2)C(=O)O)cc1
InChIInChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)9-13(15(18)19)10-14-16-7-2-8-17-14/h2-8,13H,9-10H2,1H3,(H,18,19)
InChIKeyZSZXDSMQWUCVCS-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.27
Rot. Bonds5

About 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid

2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid (PubChem CID 79418377) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
PubChem CID79418377
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid
SMILESCc1ccc(CC(Cc2ncccn2)C(=O)O)cc1
InChIInChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)9-13(15(18)19)10-14-16-7-2-8-17-14/h2-8,13H,9-10H2,1H3,(H,18,19)
InChIKeyZSZXDSMQWUCVCS-UHFFFAOYSA-N
XLogP2.27
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-pyridinyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 83066056
2-[(4-methylphenyl)methyl]-3-(2-methyltetrazol-5-yl)propanoic acid
CID 107045075
2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
2-[(2-fluorophenyl)methyl]-3-(4-methylphenyl)propanoic acid
CID 60793481
[1-carboxy-2-(4-methylphenyl)ethyl]azanium
CID 59236931
2-[(4-chlorophenyl)methyl]-3-(3-methyl-2-pyridinyl)propanoic acid
CID 115982233
5-hydroxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 79419105
(2S)-2-(acetylsulfanylmethyl)-3-(4-methylphenyl)propanoic acid
CID 129362856
2-[(4-hydroxyphenyl)methyl]-4-(4-methylphenyl)-4-oxobutanoic acid
CID 101200992
2-[(4-methylphenyl)methyl]hex-5-ynoic acid
CID 79419258
2-benzyl-3-[[2-(4-methylphenyl)acetyl]amino]propanoic acid
CID 119234039
5-methoxy-2-[(4-methylphenyl)methyl]pentanoic acid
CID 54935563

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid?
The IUPAC name of 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid (CID 79418377) is 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid is Cc1ccc(CC(Cc2ncccn2)C(=O)O)cc1.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid?
The InChIKey is ZSZXDSMQWUCVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-11-3-5-12(6-4-11)9-13(15(18)19)10-14-16-7-2-8-17-14/h2-8,13H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid?
2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-3-pyrimidin-2-ylpropanoic acid is sourced from PubChem (CID 79418377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).