methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate

C9H13FN4O2 — CID 80801749

IUPACmethyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate
SMILESCNc1ncc(F)c(NC(C)C(=O)OC)n1
InChIInChI=1S/C9H13FN4O2/c1-5(8(15)16-3)13-7-6(10)4-12-9(11-2)14-7/h4-5H,1-3H3,(H2,11,12,13,14)
InChIKeyPXOMKFVKGVUDSB-UHFFFAOYSA-N
MW228.23 g/mol
LogP0.63
Rot. Bonds4

About methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate

methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 80801749) has the molecular formula C9H13FN4O2 and a molecular weight of 228.23 g/mol. Its IUPAC name is methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID80801749
Molecular FormulaC9H13FN4O2
Molecular Weight228.23 g/mol
Exact Mass228.10
IUPAC Namemethyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate
SMILESCNc1ncc(F)c(NC(C)C(=O)OC)n1
InChIInChI=1S/C9H13FN4O2/c1-5(8(15)16-3)13-7-6(10)4-12-9(11-2)14-7/h4-5H,1-3H3,(H2,11,12,13,14)
InChIKeyPXOMKFVKGVUDSB-UHFFFAOYSA-N
XLogP0.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.23
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate (CID 80801749) is methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate is CNc1ncc(F)c(NC(C)C(=O)OC)n1.
What is the InChIKey of methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is PXOMKFVKGVUDSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN4O2/c1-5(8(15)16-3)13-7-6(10)4-12-9(11-2)14-7/h4-5H,1-3H3,(H2,11,12,13,14).
What are the key properties of methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate?
methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 228.23 g/mol, XLogP of 0.63, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-fluoro-2-(methylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 80801749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).