methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate

C12H19N3O2 — CID 115529888

IUPACmethyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate
SMILESCCC(N)C(CC(=O)OC)c1ccnc(C)n1
InChIInChI=1S/C12H19N3O2/c1-4-10(13)9(7-12(16)17-3)11-5-6-14-8(2)15-11/h5-6,9-10H,4,7,13H2,1-3H3
InChIKeyHLEUOXGFUTYFPY-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.17
Rot. Bonds5

About methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate

methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate (PubChem CID 115529888) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate
PubChem CID115529888
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Namemethyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate
SMILESCCC(N)C(CC(=O)OC)c1ccnc(C)n1
InChIInChI=1S/C12H19N3O2/c1-4-10(13)9(7-12(16)17-3)11-5-6-14-8(2)15-11/h5-6,9-10H,4,7,13H2,1-3H3
InChIKeyHLEUOXGFUTYFPY-UHFFFAOYSA-N
XLogP1.17
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate?
The IUPAC name of methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate (CID 115529888) is methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate.
What is the SMILES notation for methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate?
The canonical SMILES for methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate is CCC(N)C(CC(=O)OC)c1ccnc(C)n1.
What is the InChIKey of methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate?
The InChIKey is HLEUOXGFUTYFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-4-10(13)9(7-12(16)17-3)11-5-6-14-8(2)15-11/h5-6,9-10H,4,7,13H2,1-3H3.
What are the key properties of methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate?
methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate has a molecular weight of 237.30 g/mol, XLogP of 1.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(2-methylpyrimidin-4-yl)hexanoate is sourced from PubChem (CID 115529888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).