ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate

C12H18ClN3O2 — CID 58629287

IUPACethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
SMILESCCCC[C@@H](Nc1cc(Cl)ncn1)C(=O)OCC
InChIInChI=1S/C12H18ClN3O2/c1-3-5-6-9(12(17)18-4-2)16-11-7-10(13)14-8-15-11/h7-9H,3-6H2,1-2H3,(H,14,15,16)/t9-/m1/s1
InChIKeyIWJYQMRAXOPAMV-SECBINFHSA-N
MW271.75 g/mol
LogP2.66
Rot. Bonds7

About ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate

ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate (PubChem CID 58629287) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
PubChem CID58629287
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Nameethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate
SMILESCCCC[C@@H](Nc1cc(Cl)ncn1)C(=O)OCC
InChIInChI=1S/C12H18ClN3O2/c1-3-5-6-9(12(17)18-4-2)16-11-7-10(13)14-8-15-11/h7-9H,3-6H2,1-2H3,(H,14,15,16)/t9-/m1/s1
InChIKeyIWJYQMRAXOPAMV-SECBINFHSA-N
XLogP2.66
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-(4-nitrophenyl)propanoate
CID 139921560
[4-[[3-[2-[(2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoyl]oxyethyl]phenyl]methoxy]phenyl]-methylborinic acid
CID 142894006
2-[(6-propylpyrimidin-4-yl)amino]hexanoic acid
CID 61241478
ethyl (2S)-2-[(6-chloropyrimidin-4-yl)amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoate
CID 12986828
2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]hexanoic acid
CID 122060265
4-amino-N-(6-chloropyrimidin-4-yl)-3-ethoxybutanamide
CID 114227604
methyl (2R)-2-[(3-chloropyrazin-2-yl)amino]hexanoate
CID 129495328
methyl 2-[(3-chloropyrazin-2-yl)amino]hexanoate
CID 121204713
methyl 2-[(6-ethoxypyrimidin-4-yl)amino]-3-hydroxypropanoate
CID 66320574
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
ethyl 2-(3,4-dichloroanilino)pentanoate
CID 83037604
ethyl 2-(methoxycarbonylamino)hexanoate
CID 91718664

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate?
The IUPAC name of ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate (CID 58629287) is ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate.
What is the SMILES notation for ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate?
The canonical SMILES for ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate is CCCC[C@@H](Nc1cc(Cl)ncn1)C(=O)OCC.
What is the InChIKey of ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate?
The InChIKey is IWJYQMRAXOPAMV-SECBINFHSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c1-3-5-6-9(12(17)18-4-2)16-11-7-10(13)14-8-15-11/h7-9H,3-6H2,1-2H3,(H,14,15,16)/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate?
ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate has a molecular weight of 271.75 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(6-chloropyrimidin-4-yl)amino]hexanoate is sourced from PubChem (CID 58629287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).