2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid

C21H24N4O2 — CID 66955976

IUPAC2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2cnn(C)c2)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H24N4O2/c1-5-6-17(21(26)27)18-14(3)23-20(16-11-22-25(4)12-16)24-19(18)15-9-7-13(2)8-10-15/h7-12,17H,5-6H2,1-4H3,(H,26,27)
InChIKeyZBCKCWUICACXGH-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.13
Rot. Bonds6

About 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid

2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid (PubChem CID 66955976) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid
PubChem CID66955976
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(-c2cnn(C)c2)nc1-c1ccc(C)cc1
InChIInChI=1S/C21H24N4O2/c1-5-6-17(21(26)27)18-14(3)23-20(16-11-22-25(4)12-16)24-19(18)15-9-7-13(2)8-10-15/h7-12,17H,5-6H2,1-4H3,(H,26,27)
InChIKeyZBCKCWUICACXGH-UHFFFAOYSA-N
XLogP4.13
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid (CID 66955976) is 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(-c2cnn(C)c2)nc1-c1ccc(C)cc1.
What is the InChIKey of 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid?
The InChIKey is ZBCKCWUICACXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-5-6-17(21(26)27)18-14(3)23-20(16-11-22-25(4)12-16)24-19(18)15-9-7-13(2)8-10-15/h7-12,17H,5-6H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid?
2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid has a molecular weight of 364.45 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-6-(4-methylphenyl)-2-(1-methylpyrazol-4-yl)pyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 66955976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).