ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate

C10H15BrN4O2 — CID 114072172

IUPACethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1ncnc(NC)c1Br
InChIInChI=1S/C10H15BrN4O2/c1-3-17-7(16)4-5-13-10-8(11)9(12-2)14-6-15-10/h6H,3-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyNNVSGGLWVKUITO-UHFFFAOYSA-N
MW303.16 g/mol
LogP1.65
Rot. Bonds6

About ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate

ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 114072172) has the molecular formula C10H15BrN4O2 and a molecular weight of 303.16 g/mol. Its IUPAC name is ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID114072172
Molecular FormulaC10H15BrN4O2
Molecular Weight303.16 g/mol
Exact Mass302.04
IUPAC Nameethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCOC(=O)CCNc1ncnc(NC)c1Br
InChIInChI=1S/C10H15BrN4O2/c1-3-17-7(16)4-5-13-10-8(11)9(12-2)14-6-15-10/h6H,3-5H2,1-2H3,(H2,12,13,14,15)
InChIKeyNNVSGGLWVKUITO-UHFFFAOYSA-N
XLogP1.65
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80816605
ethyl 3-[[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]propanoate
CID 80817030
ethyl 3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoate
CID 62831496
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942
ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
CID 51126402
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
3-[[5-bromo-6-(propylamino)pyrimidin-4-yl]amino]-2,2-dimethylpropanamide
CID 106280482
methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
CID 80796856
ethyl 3-[[5-(methylamino)-3-pyridinyl]amino]propanoate
CID 104534061
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate (CID 114072172) is ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate is CCOC(=O)CCNc1ncnc(NC)c1Br.
What is the InChIKey of ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is NNVSGGLWVKUITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN4O2/c1-3-17-7(16)4-5-13-10-8(11)9(12-2)14-6-15-10/h6H,3-5H2,1-2H3,(H2,12,13,14,15).
What are the key properties of ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 303.16 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 114072172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).