methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate

C15H24N4O2 — CID 66285238

IUPACmethyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCCN2CCCCCC2)n1
InChIInChI=1S/C15H24N4O2/c1-12-11-13(18-14(17-12)15(20)21-2)16-7-10-19-8-5-3-4-6-9-19/h11H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyIWBYJMORPZMJTP-UHFFFAOYSA-N
MW292.38 g/mol
LogP1.86
Rot. Bonds5

About methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate

methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate (PubChem CID 66285238) has the molecular formula C15H24N4O2 and a molecular weight of 292.38 g/mol. Its IUPAC name is methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate
PubChem CID66285238
Molecular FormulaC15H24N4O2
Molecular Weight292.38 g/mol
Exact Mass292.19
IUPAC Namemethyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate
SMILESCOC(=O)c1nc(C)cc(NCCN2CCCCCC2)n1
InChIInChI=1S/C15H24N4O2/c1-12-11-13(18-14(17-12)15(20)21-2)16-7-10-19-8-5-3-4-6-9-19/h11H,3-10H2,1-2H3,(H,16,17,18)
InChIKeyIWBYJMORPZMJTP-UHFFFAOYSA-N
XLogP1.86
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-methyl-6-(2-morpholin-4-ylethylamino)pyrimidine-2-carboxylate
CID 66287425
methyl 4-(2-hydroxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285824
methyl 4-methyl-6-[2-(methylamino)ethylamino]pyrimidine-2-carboxylate
CID 66284897
methyl 4-(2-cyclohexyloxyethylamino)-6-methylpyrimidine-2-carboxylate
CID 66285067
methyl 4-(2-imidazol-1-ylethylamino)-6-methylpyrimidine-2-carboxylate
CID 66286852
methyl 4-(6-hydroxyhexylamino)-6-methylpyrimidine-2-carboxylate
CID 107848843
methyl 2-methyl-6-(3-piperidin-1-ylpropylamino)pyridine-3-carboxylate
CID 133432183
methyl 4-(3-ethoxypropylamino)-6-methylpyrimidine-2-carboxylate
CID 66285017
6-[(2-methoxycarbonyl-6-methylpyrimidin-4-yl)amino]hexanoic acid
CID 66288196
methyl 4-methyl-6-[(1-methylpyrazol-4-yl)methylamino]pyrimidine-2-carboxylate
CID 66287055
methyl 4-methyl-6-[(2-methyl-2-methylsulfanylpropyl)amino]pyrimidine-2-carboxylate
CID 113479026
methyl 4-[(1-ethylpiperidin-3-yl)amino]-6-methylpyrimidine-2-carboxylate
CID 66286445

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate?
The IUPAC name of methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate (CID 66285238) is methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate.
What is the SMILES notation for methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate?
The canonical SMILES for methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate is COC(=O)c1nc(C)cc(NCCN2CCCCCC2)n1.
What is the InChIKey of methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate?
The InChIKey is IWBYJMORPZMJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2/c1-12-11-13(18-14(17-12)15(20)21-2)16-7-10-19-8-5-3-4-6-9-19/h11H,3-10H2,1-2H3,(H,16,17,18).
What are the key properties of methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate?
methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(azepan-1-yl)ethylamino]-6-methylpyrimidine-2-carboxylate is sourced from PubChem (CID 66285238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).