methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate

C11H17ClN4O2 — CID 133444300

IUPACmethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
SMILESCCCC(CC(=O)OC)Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C11H17ClN4O2/c1-3-4-7(5-10(17)18-2)14-9-6-8(12)15-11(13)16-9/h6-7H,3-5H2,1-2H3,(H3,13,14,15,16)
InChIKeyNRYUWFQWVAQPFW-UHFFFAOYSA-N
MW272.74 g/mol
LogP1.86
Rot. Bonds6

About methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate

methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate (PubChem CID 133444300) has the molecular formula C11H17ClN4O2 and a molecular weight of 272.74 g/mol. Its IUPAC name is methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
PubChem CID133444300
Molecular FormulaC11H17ClN4O2
Molecular Weight272.74 g/mol
Exact Mass272.10
IUPAC Namemethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
SMILESCCCC(CC(=O)OC)Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C11H17ClN4O2/c1-3-4-7(5-10(17)18-2)14-9-6-8(12)15-11(13)16-9/h6-7H,3-5H2,1-2H3,(H3,13,14,15,16)
InChIKeyNRYUWFQWVAQPFW-UHFFFAOYSA-N
XLogP1.86
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
The IUPAC name of methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate (CID 133444300) is methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate is CCCC(CC(=O)OC)Nc1cc(Cl)nc(N)n1.
What is the InChIKey of methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
The InChIKey is NRYUWFQWVAQPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN4O2/c1-3-4-7(5-10(17)18-2)14-9-6-8(12)15-11(13)16-9/h6-7H,3-5H2,1-2H3,(H3,13,14,15,16).
What are the key properties of methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate?
methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate has a molecular weight of 272.74 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 133444300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).