ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate

C13H22N4O2 — CID 80816605

IUPACethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncnc(NCCC(=O)OCC)c1C
InChIInChI=1S/C13H22N4O2/c1-4-7-14-12-10(3)13(17-9-16-12)15-8-6-11(18)19-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyOGUCMDMGCHVQJX-UHFFFAOYSA-N
MW266.34 g/mol
LogP1.97
Rot. Bonds8

About ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate

ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 80816605) has the molecular formula C13H22N4O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID80816605
Molecular FormulaC13H22N4O2
Molecular Weight266.34 g/mol
Exact Mass266.17
IUPAC Nameethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncnc(NCCC(=O)OCC)c1C
InChIInChI=1S/C13H22N4O2/c1-4-7-14-12-10(3)13(17-9-16-12)15-8-6-11(18)19-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyOGUCMDMGCHVQJX-UHFFFAOYSA-N
XLogP1.97
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 3-[[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]propanoate
CID 80817030
ethyl 4-[(6-hydrazinyl-5-methylpyrimidin-4-yl)amino]butanoate
CID 80915942
ethyl 3-[[5-bromo-6-(methylamino)pyrimidin-4-yl]amino]propanoate
CID 114072172
methyl 3-[(6-ethoxy-5-methylpyrimidin-4-yl)amino]propanoate
CID 66326780
methyl 3-[(6-amino-5-methylpyrimidin-4-yl)amino]propanoate
CID 80796856
ethyl 3-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ylamino)propanoate
CID 62831496
3-[[6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propanamide
CID 80787743
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
3-[(6-amino-5-methylpyrimidin-4-yl)amino]-N-propylpropanamide
CID 80819686
ethyl 3-[(7-chloroquinazolin-4-yl)amino]propanoate
CID 51126402
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate (CID 80816605) is ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate is CCCNc1ncnc(NCCC(=O)OCC)c1C.
What is the InChIKey of ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is OGUCMDMGCHVQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O2/c1-4-7-14-12-10(3)13(17-9-16-12)15-8-6-11(18)19-5-2/h9H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 266.34 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 80816605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).