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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Related Compounds

(3R)-4-methyl-3-[(4-methylphenyl)methyl]pentanoic acid
CID 69228127
3-methyl-4-(4-pyridin-4-ylphenyl)butanoic acid
CID 82543408
3-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentanoic acid
CID 112509599
(5S)-2,5,6-trimethyl-2-(4-pyrimidin-5-ylphenyl)heptan-3-one
CID 161489230
(2R)-2-methyl-5-(4-phenylphenyl)-4-(pyrimidine-5-carbonylamino)pentanoic acid
CID 126724309
3-(5-pyrimidin-5-ylthiophen-2-yl)butanoic acid
CID 82543393
3-(5-pyrimidin-5-ylfuran-2-yl)butanoic acid
CID 82543397
1-phenyl-N-[3-(4-pyrimidin-5-ylphenyl)propyl]propan-2-amine
CID 155119438
4-(4-pyrimidin-5-ylphenyl)butan-2-amine
CID 82542215
4-[(4-fluorophenyl)methyl]-5-methylhexan-2-one
CID 165032071
5-(4-propylphenyl)pyrimidine
CID 89220429
N-[(2S)-1-methoxypropan-2-yl]-4-pyrimidin-5-ylbenzamide
CID 126441503

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).