methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate

C12H19N3O3 — CID 60678244

IUPACmethyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc(OC)n1
InChIInChI=1S/C12H19N3O3/c1-17-10-7-9-14-12(15-10)13-8-5-3-4-6-11(16)18-2/h7,9H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyFAPALIVZHMBWEP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.63
Rot. Bonds8

About methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate

methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate (PubChem CID 60678244) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate
PubChem CID60678244
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Namemethyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate
SMILESCOC(=O)CCCCCNc1nccc(OC)n1
InChIInChI=1S/C12H19N3O3/c1-17-10-7-9-14-12(15-10)13-8-5-3-4-6-11(16)18-2/h7,9H,3-6,8H2,1-2H3,(H,13,14,15)
InChIKeyFAPALIVZHMBWEP-UHFFFAOYSA-N
XLogP1.63
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate?
The IUPAC name of methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate (CID 60678244) is methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate is COC(=O)CCCCCNc1nccc(OC)n1.
What is the InChIKey of methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate?
The InChIKey is FAPALIVZHMBWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-17-10-7-9-14-12(15-10)13-8-5-3-4-6-11(16)18-2/h7,9H,3-6,8H2,1-2H3,(H,13,14,15).
What are the key properties of methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate?
methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate has a molecular weight of 253.30 g/mol, XLogP of 1.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-methoxypyrimidin-2-yl)amino]hexanoate is sourced from PubChem (CID 60678244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).