4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid

C17H20N2O2 — CID 82543382

IUPAC4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid
SMILESCC(C)C(CC(=O)O)Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C17H20N2O2/c1-12(2)15(8-17(20)21)7-13-3-5-14(6-4-13)16-9-18-11-19-10-16/h3-6,9-12,15H,7-8H2,1-2H3,(H,20,21)
InChIKeyRLKCAKAKEGXCMA-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.43
Rot. Bonds6

About 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid

4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid (PubChem CID 82543382) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid
PubChem CID82543382
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid
SMILESCC(C)C(CC(=O)O)Cc1ccc(-c2cncnc2)cc1
InChIInChI=1S/C17H20N2O2/c1-12(2)15(8-17(20)21)7-13-3-5-14(6-4-13)16-9-18-11-19-10-16/h3-6,9-12,15H,7-8H2,1-2H3,(H,20,21)
InChIKeyRLKCAKAKEGXCMA-UHFFFAOYSA-N
XLogP3.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid?
The IUPAC name of 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid (CID 82543382) is 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid.
What is the SMILES notation for 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid?
The canonical SMILES for 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid is CC(C)C(CC(=O)O)Cc1ccc(-c2cncnc2)cc1.
What is the InChIKey of 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid?
The InChIKey is RLKCAKAKEGXCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(2)15(8-17(20)21)7-13-3-5-14(6-4-13)16-9-18-11-19-10-16/h3-6,9-12,15H,7-8H2,1-2H3,(H,20,21).
What are the key properties of 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid?
4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(4-pyrimidin-5-ylphenyl)methyl]pentanoic acid is sourced from PubChem (CID 82543382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).