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

C14H22N2O2 — CID 116903287

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 Namemethyl 3-methyl-2-[4-(2-methylpropyl)pyrimidin-2-yl]butanoate
PubChem CID116903287
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 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
XLogP2.59
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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).