2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid

C17H20N2O2 — CID 62331495

IUPAC2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid
SMILESCc1ccc(Cc2nc(C)c(C(C)C(=O)O)c(C)n2)cc1
InChIInChI=1S/C17H20N2O2/c1-10-5-7-14(8-6-10)9-15-18-12(3)16(13(4)19-15)11(2)17(20)21/h5-8,11H,9H2,1-4H3,(H,20,21)
InChIKeyZIIPBAVIURFEKF-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.18
Rot. Bonds4

About 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid

2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid (PubChem CID 62331495) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid
PubChem CID62331495
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid
SMILESCc1ccc(Cc2nc(C)c(C(C)C(=O)O)c(C)n2)cc1
InChIInChI=1S/C17H20N2O2/c1-10-5-7-14(8-6-10)9-15-18-12(3)16(13(4)19-15)11(2)17(20)21/h5-8,11H,9H2,1-4H3,(H,20,21)
InChIKeyZIIPBAVIURFEKF-UHFFFAOYSA-N
XLogP3.18
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 62097622
[6-methyl-2-[(4-methylphenyl)methyl]-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 62915531
2-[2-[(4-aminophenyl)methyl]-4,6-bis(dimethylamino)pyrimidin-5-yl]propanoic acid
CID 66875684
2-[4,6-dimethyl-2-(propylsulfanylmethyl)pyrimidin-5-yl]propanoic acid
CID 65129167
2-[2,3,6-trimethyl-4-(4-methylphenyl)thieno[2,3-b]pyridin-5-yl]propanoic acid
CID 66603747
2-[2-(3-methoxypropyl)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 65092297
2-[(4-fluorophenyl)methyl]-4,6-dimethylpyrimidine-5-carboxylic acid
CID 62745063
2-[2-(dimethylamino)-4,6-dimethylpyrimidin-5-yl]propanoic acid
CID 62095858
5-bromo-6-methyl-2-[(4-methylphenyl)methyl]pyrimidin-4-amine
CID 66307241
2-[4,6-dimethyl-2-(6-methyl-2-pyridinyl)pyrimidin-5-yl]propanoic acid
CID 63553482
2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]-N-methylethanamine
CID 62745455
2-methylpropanoic acid;1,4-xylene
CID 142846820

Frequently Asked Questions

What is the IUPAC name of 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid?
The IUPAC name of 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid (CID 62331495) is 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid?
The canonical SMILES for 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid is Cc1ccc(Cc2nc(C)c(C(C)C(=O)O)c(C)n2)cc1.
What is the InChIKey of 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid?
The InChIKey is ZIIPBAVIURFEKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-10-5-7-14(8-6-10)9-15-18-12(3)16(13(4)19-15)11(2)17(20)21/h5-8,11H,9H2,1-4H3,(H,20,21).
What are the key properties of 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid?
2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,6-dimethyl-2-[(4-methylphenyl)methyl]pyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 62331495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).