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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bicyclo[2.2.2]aoctane-a2-acarboxylic acid, 3-a[(2-achloro-a5-afluoro-a4-apyrimidinyl)aamino]a-a, ethyl ester, (2S,a3S)a-
CID 118085242
methyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 134361425
trans-ethyl (1S,2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 11529374
ethyl (2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 57602697
(1S,2R)-2-(2-chloro-5-fluoro-pyrimidin-4-ylamino)cyclopentanecarboxylic acid
CID 57602700
(2S)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylic acid
CID 57602704
trans-ethyl (1R,2R)-2-[(2-chloro-5-fluoropyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 58601038
ethyl (2R)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137712
trans-ethyl (1S,2S)-2-[(5-fluoro-2-methylpyrimidin-4-yl)amino]cyclopentane-1-carboxylate
CID 71137713
(1R,3S)-methyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-methylcyclohexanecarboxylate
CID 86667436
ethyl 2-((1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)ethanoate
CID 86667446
(1R,3S)-ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)cyclohexane-carboxylate
CID 86667449

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).