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

C12H18N2O2 — CID 116899960

IUPAC3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
SMILESCC(C)Cc1ccnc(C(C)CC(=O)O)n1
InChIInChI=1S/C12H18N2O2/c1-8(2)6-10-4-5-13-12(14-10)9(3)7-11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyXEOUPQHOYLBEIN-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.25
Rot. Bonds5

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

3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid (PubChem CID 116899960) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
PubChem CID116899960
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid
SMILESCC(C)Cc1ccnc(C(C)CC(=O)O)n1
InChIInChI=1S/C12H18N2O2/c1-8(2)6-10-4-5-13-12(14-10)9(3)7-11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16)
InChIKeyXEOUPQHOYLBEIN-UHFFFAOYSA-N
XLogP2.25
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
The IUPAC name of 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid (CID 116899960) is 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
The canonical SMILES for 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid is CC(C)Cc1ccnc(C(C)CC(=O)O)n1.
What is the InChIKey of 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
The InChIKey is XEOUPQHOYLBEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-8(2)6-10-4-5-13-12(14-10)9(3)7-11(15)16/h4-5,8-9H,6-7H2,1-3H3,(H,15,16).
What are the key properties of 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid?
3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid has a molecular weight of 222.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)pyrimidin-2-yl]butanoic acid is sourced from PubChem (CID 116899960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).