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

C12H15ClFN3O2 — CID 86714743

IUPACmethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate
SMILESCOC(=O)CC(Nc1nc(Cl)ncc1F)C1CCC1
InChIInChI=1S/C12H15ClFN3O2/c1-19-10(18)5-9(7-3-2-4-7)16-11-8(14)6-15-12(13)17-11/h6-7,9H,2-5H2,1H3,(H,15,16,17)
InChIKeyPABIHCCUKIUIMY-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.41
Rot. Bonds5

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

methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate (PubChem CID 86714743) has the molecular formula C12H15ClFN3O2 and a molecular weight of 287.72 g/mol. Its IUPAC name is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate
PubChem CID86714743
Molecular FormulaC12H15ClFN3O2
Molecular Weight287.72 g/mol
Exact Mass287.08
IUPAC Namemethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate
SMILESCOC(=O)CC(Nc1nc(Cl)ncc1F)C1CCC1
InChIInChI=1S/C12H15ClFN3O2/c1-19-10(18)5-9(7-3-2-4-7)16-11-8(14)6-15-12(13)17-11/h6-7,9H,2-5H2,1H3,(H,15,16,17)
InChIKeyPABIHCCUKIUIMY-UHFFFAOYSA-N
XLogP2.41
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate?
The IUPAC name of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate (CID 86714743) is methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate.
What is the SMILES notation for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate?
The canonical SMILES for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate is COC(=O)CC(Nc1nc(Cl)ncc1F)C1CCC1.
What is the InChIKey of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate?
The InChIKey is PABIHCCUKIUIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3O2/c1-19-10(18)5-9(7-3-2-4-7)16-11-8(14)6-15-12(13)17-11/h6-7,9H,2-5H2,1H3,(H,15,16,17).
What are the key properties of methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate?
methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate has a molecular weight of 287.72 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-cyclobutylpropanoate is sourced from PubChem (CID 86714743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).