6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid

C13H19N3O4 — CID 66288196

IUPAC6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
SMILESCOC(=O)c1nc(C)cc(NCCCCCC(=O)O)n1
InChIInChI=1S/C13H19N3O4/c1-9-8-10(16-12(15-9)13(19)20-2)14-7-5-3-4-6-11(17)18/h8H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyWBSCKSLIOYZFRH-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.63
Rot. Bonds8

About 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid

6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid (PubChem CID 66288196) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
PubChem CID66288196
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
SMILESCOC(=O)c1nc(C)cc(NCCCCCC(=O)O)n1
InChIInChI=1S/C13H19N3O4/c1-9-8-10(16-12(15-9)13(19)20-2)14-7-5-3-4-6-11(17)18/h8H,3-7H2,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyWBSCKSLIOYZFRH-UHFFFAOYSA-N
XLogP1.63
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.63
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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Related Compounds

methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
CID 107848843
methyl 4-(2-hydroxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285824
methyl 4-methyl-6-[2-(methylamino)ethylamino]pyrimidine-2-carboxylate
CID 66284897
methyl 4-(3-ethoxypropylamino)-6-methylpyrimidine-2-carboxylate
CID 66285017
3-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307925
7-[(4-methoxy-6-methylpyrimidin-2-yl)amino]heptanoic acid
CID 112634346
methyl 4-(2-cyclohexyloxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285067
methyl 4-methyl-6-(2-methylbutan-2-ylamino)pyrimidine-2-carboxylate
CID 113470480
methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate
CID 66285238
methyl 4-methyl-6-(methylamino)pyrimidine-2-carboxylate
CID 66284805
6-[(6-methylpyridazin-3-yl)amino]hexanoic acid
CID 114987459
methyl 4-methyl-6-(pyridin-4-ylmethylamino)pyrimidine-2-carboxylate
CID 66286224

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid (CID 66288196) is 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid is COC(=O)c1nc(C)cc(NCCCCCC(=O)O)n1.
What is the InChIKey of 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid?
The InChIKey is WBSCKSLIOYZFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-8-10(16-12(15-9)13(19)20-2)14-7-5-3-4-6-11(17)18/h8H,3-7H2,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid?
6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid is sourced from PubChem (CID 66288196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).