Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate

Name: Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₄H₂₂N₂O₂ — CID 116903287

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate

SMILESCOC(=O)C(c1nccc(CC(C)C)n1)C(C)C

InChIInChI=1S/C14H22N2O2/c1-9(2)8-11-6-7-15-13(16-11)12(10(3)4)14(17)18-5/h6-7,9-10,12H,8H2,1-5H3

InChIKeyWSQGINYCYCPZIU-UHFFFAOYSA-N

MW250.34 g/mol

LogP2.59

Rot. Bonds5

About Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate

Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate (PubChem CID 116903287) has the molecular formula C₁₄H₂₂N₂O₂ and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate.

Molecular Properties

Compound Name	Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate
PubChem CID	116903287
Molecular Formula	C₁₄H₂₂N₂O₂
Molecular Weight	250.34 g/mol
Exact Mass	250.17
IUPAC Name	methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate
SMILES	COC(=O)C(c1nccc(CC(C)C)n1)C(C)C
InChI	InChI=1S/C14H22N2O2/c1-9(2)8-11-6-7-15-13(16-11)12(10(3)4)14(17)18-5/h6-7,9-10,12H,8H2,1-5H3
InChIKey	WSQGINYCYCPZIU-UHFFFAOYSA-N
XLogP	2.59
TPSA	52.08 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	18
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.34
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate?

The IUPAC name of Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate (CID 116903287) is methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate.

What is the SMILES notation for Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate?

The canonical SMILES for Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate is COC(=O)C(c1nccc(CC(C)C)n1)C(C)C.

What is the InChIKey of Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate?

The InChIKey is WSQGINYCYCPZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-9(2)8-11-6-7-15-13(16-11)12(10(3)4)14(17)18-5/h6-7,9-10,12H,8H2,1-5H3.

What are the key properties of Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate?

Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate has a molecular weight of 250.34 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate is sourced from PubChem (CID 116903287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 116903287 — identifiers, structure, computed properties (public domain)

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