methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate

C11H15ClFN3O2 — CID 118132319

IUPACmethyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)C
InChIInChI=1S/C11H15ClFN3O2/c1-6(2)8(4-9(17)18-3)15-10-7(13)5-14-11(12)16-10/h5-6,8H,4H2,1-3H3,(H,14,15,16)/t8-/m1/s1
InChIKeyIJDYTXQWYQIQGK-MRVPVSSYSA-N
MW275.71 g/mol
LogP2.27
Rot. Bonds5

About methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate

methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate (PubChem CID 118132319) has the molecular formula C11H15ClFN3O2 and a molecular weight of 275.71 g/mol. Its IUPAC name is methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate
PubChem CID118132319
Molecular FormulaC11H15ClFN3O2
Molecular Weight275.71 g/mol
Exact Mass275.08
IUPAC Namemethyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate
SMILESCOC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)C
InChIInChI=1S/C11H15ClFN3O2/c1-6(2)8(4-9(17)18-3)15-10-7(13)5-14-11(12)16-10/h5-6,8H,4H2,1-3H3,(H,14,15,16)/t8-/m1/s1
InChIKeyIJDYTXQWYQIQGK-MRVPVSSYSA-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 (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
The IUPAC name of methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate (CID 118132319) is methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate is COC(=O)C[C@@H](Nc1nc(Cl)ncc1F)C(C)C.
What is the InChIKey of methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
The InChIKey is IJDYTXQWYQIQGK-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H15ClFN3O2/c1-6(2)8(4-9(17)18-3)15-10-7(13)5-14-11(12)16-10/h5-6,8H,4H2,1-3H3,(H,14,15,16)/t8-/m1/s1.
What are the key properties of methyl (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate?
methyl (3R)-3-[(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 (3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-4-methylpentanoate is sourced from PubChem (CID 118132319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).