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

C14H19ClFN3O3 — CID 88589848

IUPACethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C14H19ClFN3O3/c1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12/h8-9,21H,2-7H2,1H3,(H,17,18,19)/t9?,14-/m0/s1
InChIKeyIQBDXSNXWWFCRV-RJSPSEDBSA-N
MW331.78 g/mol
LogP2.31
Rot. Bonds5

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

ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate (PubChem CID 88589848) has the molecular formula C14H19ClFN3O3 and a molecular weight of 331.78 g/mol. Its IUPAC name is ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
PubChem CID88589848
Molecular FormulaC14H19ClFN3O3
Molecular Weight331.78 g/mol
Exact Mass331.11
IUPAC Nameethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate
SMILESCCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C14H19ClFN3O3/c1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12/h8-9,21H,2-7H2,1H3,(H,17,18,19)/t9?,14-/m0/s1
InChIKeyIQBDXSNXWWFCRV-RJSPSEDBSA-N
XLogP2.31
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate (CID 88589848) is ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate is CCOC(=O)C[C@]1(O)CCCC(Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?
The InChIKey is IQBDXSNXWWFCRV-RJSPSEDBSA-N. The full InChI is InChI=1S/C14H19ClFN3O3/c1-2-22-11(20)7-14(21)5-3-4-9(6-14)18-12-10(16)8-17-13(15)19-12/h8-9,21H,2-7H2,1H3,(H,17,18,19)/t9?,14-/m0/s1.
What are the key properties of ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate?
ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate has a molecular weight of 331.78 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-hydroxycyclohexyl]acetate is sourced from PubChem (CID 88589848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).