methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate

C11H15ClFN3O2 — CID 79080902

IUPACmethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H15ClFN3O2/c1-6(2)4-8(10(17)18-3)15-9-7(13)5-14-11(12)16-9/h5-6,8H,4H2,1-3H3,(H,14,15,16)
InChIKeyZDRVHMSZNGMREE-UHFFFAOYSA-N
MW275.71 g/mol
LogP2.27
Rot. Bonds5

About methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate

methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 79080902) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID79080902
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Namemethyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)Nc1nc(Cl)ncc1F
InChIInChI=1S/C11H15ClFN3O2/c1-6(2)4-8(10(17)18-3)15-9-7(13)5-14-11(12)16-9/h5-6,8H,4H2,1-3H3,(H,14,15,16)
InChIKeyZDRVHMSZNGMREE-UHFFFAOYSA-N
XLogP2.27
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.71
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate (CID 79080902) is methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C(CC(C)C)Nc1nc(Cl)ncc1F.
What is the InChIKey of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is ZDRVHMSZNGMREE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClFN3O2/c1-6(2)4-8(10(17)18-3)15-9-7(13)5-14-11(12)16-9/h5-6,8H,4H2,1-3H3,(H,14,15,16).
What are the key properties of methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate has a molecular weight of 275.71 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 79080902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).