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

C15H21ClFN3O3 — CID 91254105

IUPACethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1(O)CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H21ClFN3O3/c1-3-23-13(21)9(2)15(22)6-4-5-10(7-15)19-12-11(17)8-18-14(16)20-12/h8-10,22H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyIKUNNUXFCXYVKK-UHFFFAOYSA-N
MW345.80 g/mol
LogP2.55
Rot. Bonds5

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

ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate (PubChem CID 91254105) has the molecular formula C15H21ClFN3O3 and a molecular weight of 345.80 g/mol. Its IUPAC name is ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
PubChem CID91254105
Molecular FormulaC15H21ClFN3O3
Molecular Weight345.80 g/mol
Exact Mass345.13
IUPAC Nameethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
SMILESCCOC(=O)C(C)C1(O)CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H21ClFN3O3/c1-3-23-13(21)9(2)15(22)6-4-5-10(7-15)19-12-11(17)8-18-14(16)20-12/h8-10,22H,3-7H2,1-2H3,(H,18,19,20)
InChIKeyIKUNNUXFCXYVKK-UHFFFAOYSA-N
XLogP2.55
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]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

N4-(4-carboxycyclohexyl)-2-chloro-5-fluoro-4-pyrimidineamine
CID 22061179
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
Racemic ethyl 3-(2-chloro-5-fluoropyrimidin-4-ylamino)-3-(1-methylcyclohexyl)propanoate
CID 86714789
ethyl 2-((1R,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxy-cyclohexyl)ethanoate
CID 86719750
Racemic methyl-3-[(2-chloro-5-fluoro-pyrimidin-4-yl)amino]-2-hydroxy-1-methyl-cyclohexanecarboxylate
CID 87339124
3-[(2-Chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1,2-dimethylcyclohexane-1-carboxylic acid
CID 87339125
Ethyl 2-((1S,3S)-3-(2-chloro-5-fluoropyrimidin-4-ylamino)-1-hydroxycyclohexyl)propanoate
CID 88548669
ethyl 2-[(1R,3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate
CID 88548670
ethyl 2-[(1R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
CID 88589847
ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
CID 88589848
trans-methyl (1S,2S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-hydroxy-1-methylcyclohexane-1-carboxylate
CID 88589851

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
The IUPAC name of ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate (CID 91254105) is ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate.
What is the SMILES notation for ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
The canonical SMILES for ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate is CCOC(=O)C(C)C1(O)CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
The InChIKey is IKUNNUXFCXYVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN3O3/c1-3-23-13(21)9(2)15(22)6-4-5-10(7-15)19-12-11(17)8-18-14(16)20-12/h8-10,22H,3-7H2,1-2H3,(H,18,19,20).
What are the key properties of ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate?
ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate has a molecular weight of 345.80 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]propanoate is sourced from PubChem (CID 91254105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).