3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid

C13H20N2O2 — CID 116899995

IUPAC3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
SMILESCC(C)Cc1ccnc(C(C)(C)CC(=O)O)n1
InChIInChI=1S/C13H20N2O2/c1-9(2)7-10-5-6-14-12(15-10)13(3,4)8-11(16)17/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyMZADGJGINFYZEZ-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.43
Rot. Bonds5

About 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid

3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid (PubChem CID 116899995) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
PubChem CID116899995
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
SMILESCC(C)Cc1ccnc(C(C)(C)CC(=O)O)n1
InChIInChI=1S/C13H20N2O2/c1-9(2)7-10-5-6-14-12(15-10)13(3,4)8-11(16)17/h5-6,9H,7-8H2,1-4H3,(H,16,17)
InChIKeyMZADGJGINFYZEZ-UHFFFAOYSA-N
XLogP2.43
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid (CID 116899995) is 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid is CC(C)Cc1ccnc(C(C)(C)CC(=O)O)n1.
What is the InChIKey of 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
The InChIKey is MZADGJGINFYZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-9(2)7-10-5-6-14-12(15-10)13(3,4)8-11(16)17/h5-6,9H,7-8H2,1-4H3,(H,16,17).
What are the key properties of 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid has a molecular weight of 236.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116899995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).