methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate

C13H21N3O3 — CID 107848843

IUPACmethyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCCCCCCO)n1
InChIInChI=1S/C13H21N3O3/c1-10-9-11(14-7-5-3-4-6-8-17)16-12(15-10)13(18)19-2/h9,17H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyVFLYBVLSWPGGNM-UHFFFAOYSA-N
MW267.33 g/mol
LogP1.54
Rot. Bonds8

About methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate

methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate (PubChem CID 107848843) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
PubChem CID107848843
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCCCCCCO)n1
InChIInChI=1S/C13H21N3O3/c1-10-9-11(14-7-5-3-4-6-8-17)16-12(15-10)13(18)19-2/h9,17H,3-8H2,1-2H3,(H,14,15,16)
InChIKeyVFLYBVLSWPGGNM-UHFFFAOYSA-N
XLogP1.54
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
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 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate (CID 107848843) is methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(NCCCCCCO)n1.
What is the InChIKey of methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate?
The InChIKey is VFLYBVLSWPGGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-10-9-11(14-7-5-3-4-6-8-17)16-12(15-10)13(18)19-2/h9,17H,3-8H2,1-2H3,(H,14,15,16).
What are the key properties of methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate?
methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 1.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 107848843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).