methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate

C14H23FN4O2 — CID 80791222

IUPACmethyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate
SMILESCCCNc1ncc(F)c(NC(CC(C)C)C(=O)OC)n1
InChIInChI=1S/C14H23FN4O2/c1-5-6-16-14-17-8-10(15)12(19-14)18-11(7-9(2)3)13(20)21-4/h8-9,11H,5-7H2,1-4H3,(H2,16,17,18,19)
InChIKeyKUQXQECAFCTOKU-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.44
Rot. Bonds8

About methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate

methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate (PubChem CID 80791222) has the molecular formula C14H23FN4O2 and a molecular weight of 298.36 g/mol. Its IUPAC name is methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate
PubChem CID80791222
Molecular FormulaC14H23FN4O2
Molecular Weight298.36 g/mol
Exact Mass298.18
IUPAC Namemethyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate
SMILESCCCNc1ncc(F)c(NC(CC(C)C)C(=O)OC)n1
InChIInChI=1S/C14H23FN4O2/c1-5-6-16-14-17-8-10(15)12(19-14)18-11(7-9(2)3)13(20)21-4/h8-9,11H,5-7H2,1-4H3,(H2,16,17,18,19)
InChIKeyKUQXQECAFCTOKU-UHFFFAOYSA-N
XLogP2.44
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.44
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-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate (CID 80791222) is methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate is CCCNc1ncc(F)c(NC(CC(C)C)C(=O)OC)n1.
What is the InChIKey of methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate?
The InChIKey is KUQXQECAFCTOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN4O2/c1-5-6-16-14-17-8-10(15)12(19-14)18-11(7-9(2)3)13(20)21-4/h8-9,11H,5-7H2,1-4H3,(H2,16,17,18,19).
What are the key properties of methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate?
methyl 2-[[5-fluoro-2-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate has a molecular weight of 298.36 g/mol, XLogP of 2.44, 8 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-(propylamino)pyrimidin-4-yl]amino]-4-methylpentanoate is sourced from PubChem (CID 80791222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).