ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate

C15H21ClFN3O2 — CID 86714769

IUPACethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate
SMILESCCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCC1
InChIInChI=1S/C15H21ClFN3O2/c1-3-22-12(21)8-11(15(2)6-4-5-7-15)19-13-10(17)9-18-14(16)20-13/h9,11H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyXSTGAOWAEODEAR-UHFFFAOYSA-N
MW329.80 g/mol
LogP3.58
Rot. Bonds6

About ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate

ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate (PubChem CID 86714769) has the molecular formula C15H21ClFN3O2 and a molecular weight of 329.80 g/mol. Its IUPAC name is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate
PubChem CID86714769
Molecular FormulaC15H21ClFN3O2
Molecular Weight329.80 g/mol
Exact Mass329.13
IUPAC Nameethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate
SMILESCCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCC1
InChIInChI=1S/C15H21ClFN3O2/c1-3-22-12(21)8-11(15(2)6-4-5-7-15)19-13-10(17)9-18-14(16)20-13/h9,11H,3-8H2,1-2H3,(H,18,19,20)
InChIKeyXSTGAOWAEODEAR-UHFFFAOYSA-N
XLogP3.58
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.80
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate?
The IUPAC name of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate (CID 86714769) is ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate.
What is the SMILES notation for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate?
The canonical SMILES for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate is CCOC(=O)CC(Nc1nc(Cl)ncc1F)C1(C)CCCC1.
What is the InChIKey of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate?
The InChIKey is XSTGAOWAEODEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O2/c1-3-22-12(21)8-11(15(2)6-4-5-7-15)19-13-10(17)9-18-14(16)20-13/h9,11H,3-8H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate?
ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate has a molecular weight of 329.80 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-3-(1-methylcyclopentyl)propanoate is sourced from PubChem (CID 86714769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).