ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate

C10H15ClN4O2 — CID 133363360

IUPACethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C10H15ClN4O2/c1-3-17-9(16)4-6(2)13-8-5-7(11)14-10(12)15-8/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15)
InChIKeyAWGREAZKJKEGJP-UHFFFAOYSA-N
MW258.71 g/mol
LogP1.47
Rot. Bonds5

About ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate

ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate (PubChem CID 133363360) has the molecular formula C10H15ClN4O2 and a molecular weight of 258.71 g/mol. Its IUPAC name is ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate
PubChem CID133363360
Molecular FormulaC10H15ClN4O2
Molecular Weight258.71 g/mol
Exact Mass258.09
IUPAC Nameethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate
SMILESCCOC(=O)CC(C)Nc1cc(Cl)nc(N)n1
InChIInChI=1S/C10H15ClN4O2/c1-3-17-9(16)4-6(2)13-8-5-7(11)14-10(12)15-8/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15)
InChIKeyAWGREAZKJKEGJP-UHFFFAOYSA-N
XLogP1.47
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.71
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(2-amino-6-chloropyrimidin-4-yl)amino]pentanoate
CID 133407085
methyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]hexanoate
CID 133444300
ethyl 2-[2-(2-amino-6-chloropyrimidin-4-yl)hydrazinyl]-2-oxoacetate
CID 146387327
6-chloro-4-N-octan-2-ylpyrimidine-2,4-diamine
CID 78971534
6-chloro-4-N-(2-methylpentan-3-yl)pyrimidine-2,4-diamine
CID 78971397
6-chloro-4-N-(2-ethoxypropyl)pyrimidine-2,4-diamine
CID 115658236
6-chloro-4-N-(1-imidazol-1-ylpropan-2-yl)pyrimidine-2,4-diamine
CID 80736024
N-[(2S)-butan-2-yl]-6-chloro-2-methylpyrimidin-4-amine
CID 94454151
6-chloro-4-N-(1-methylsulfanylbutan-2-yl)pyrimidine-2,4-diamine
CID 115899327
6-chloro-4-N-[1-(5-ethyl-4-methylthiophen-2-yl)ethyl]pyrimidine-2,4-diamine
CID 133412847
ethyl 3-[(6-chloro-2-methylpyrimidin-4-yl)amino]propanoate
CID 62481737
6-chloro-4-N-(2,2-dimethylbutyl)pyrimidine-2,4-diamine
CID 103463549

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate?
The IUPAC name of ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate (CID 133363360) is ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate?
The canonical SMILES for ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate is CCOC(=O)CC(C)Nc1cc(Cl)nc(N)n1.
What is the InChIKey of ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate?
The InChIKey is AWGREAZKJKEGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4O2/c1-3-17-9(16)4-6(2)13-8-5-7(11)14-10(12)15-8/h5-6H,3-4H2,1-2H3,(H3,12,13,14,15).
What are the key properties of ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate?
ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate has a molecular weight of 258.71 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-6-chloropyrimidin-4-yl)amino]butanoate is sourced from PubChem (CID 133363360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).