methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate

C13H21N3O3 — CID 112638953

IUPACmethyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate
SMILESCCCOc1ccnc(N(C)CCCC(=O)OC)n1
InChIInChI=1S/C13H21N3O3/c1-4-10-19-11-7-8-14-13(15-11)16(2)9-5-6-12(17)18-3/h7-8H,4-6,9-10H2,1-3H3
InChIKeyIBOVHWXZAXEJIT-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.65
Rot. Bonds8

About methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate

methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate (PubChem CID 112638953) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate
PubChem CID112638953
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate
SMILESCCCOc1ccnc(N(C)CCCC(=O)OC)n1
InChIInChI=1S/C13H21N3O3/c1-4-10-19-11-7-8-14-13(15-11)16(2)9-5-6-12(17)18-3/h7-8H,4-6,9-10H2,1-3H3
InChIKeyIBOVHWXZAXEJIT-UHFFFAOYSA-N
XLogP1.65
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate?
The IUPAC name of methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate (CID 112638953) is methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate.
What is the SMILES notation for methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate?
The canonical SMILES for methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate is CCCOc1ccnc(N(C)CCCC(=O)OC)n1.
What is the InChIKey of methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate?
The InChIKey is IBOVHWXZAXEJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-4-10-19-11-7-8-14-13(15-11)16(2)9-5-6-12(17)18-3/h7-8H,4-6,9-10H2,1-3H3.
What are the key properties of methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate?
methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate has a molecular weight of 267.33 g/mol, XLogP of 1.65, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[methyl-(4-propoxypyrimidin-2-yl)amino]butanoate is sourced from PubChem (CID 112638953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).