ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate

C12H19N5O4 — CID 170005904

IUPACethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C12H19N5O4/c1-2-21-11(20)4-6-15-9(18)3-5-14-8-7-10(19)17-12(13)16-8/h7H,2-6H2,1H3,(H,15,18)(H4,13,14,16,17,19)
InChIKeyPKFSPZOOCLHMHJ-UHFFFAOYSA-N
MW297.32 g/mol
LogP-0.78
Rot. Bonds8

About ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate

ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate (PubChem CID 170005904) has the molecular formula C12H19N5O4 and a molecular weight of 297.32 g/mol. Its IUPAC name is ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate
PubChem CID170005904
Molecular FormulaC12H19N5O4
Molecular Weight297.32 g/mol
Exact Mass297.14
IUPAC Nameethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate
SMILESCCOC(=O)CCNC(=O)CCNc1cc(=O)[nH]c(N)n1
InChIInChI=1S/C12H19N5O4/c1-2-21-11(20)4-6-15-9(18)3-5-14-8-7-10(19)17-12(13)16-8/h7H,2-6H2,1H3,(H,15,18)(H4,13,14,16,17,19)
InChIKeyPKFSPZOOCLHMHJ-UHFFFAOYSA-N
XLogP-0.78
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 5-0.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate?
The IUPAC name of ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate (CID 170005904) is ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate.
What is the SMILES notation for ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate?
The canonical SMILES for ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate is CCOC(=O)CCNC(=O)CCNc1cc(=O)[nH]c(N)n1.
What is the InChIKey of ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate?
The InChIKey is PKFSPZOOCLHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-2-21-11(20)4-6-15-9(18)3-5-14-8-7-10(19)17-12(13)16-8/h7H,2-6H2,1H3,(H,15,18)(H4,13,14,16,17,19).
What are the key properties of ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate?
ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate has a molecular weight of 297.32 g/mol, XLogP of -0.78, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-[(2-amino-6-oxo-1H-pyrimidin-4-yl)amino]propanoylamino]propanoate is sourced from PubChem (CID 170005904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).