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

C15H20ClFN4O4 — CID 86667445

IUPACethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H20ClFN4O4/c1-2-25-12(22)7-15(9-21(23)24)5-3-4-10(6-15)19-13-11(17)8-18-14(16)20-13/h8,10H,2-7,9H2,1H3,(H,18,19,20)/t10-,15?/m0/s1
InChIKeyIJICGVPWCYPFID-MYHCZTBNSA-N
MW374.80 g/mol
LogP2.84
Rot. Bonds7

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

ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate (PubChem CID 86667445) has the molecular formula C15H20ClFN4O4 and a molecular weight of 374.80 g/mol. Its IUPAC name is ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate
PubChem CID86667445
Molecular FormulaC15H20ClFN4O4
Molecular Weight374.80 g/mol
Exact Mass374.12
IUPAC Nameethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate
SMILESCCOC(=O)CC1(C[N+](=O)[O-])CCC[C@H](Nc2nc(Cl)ncc2F)C1
InChIInChI=1S/C15H20ClFN4O4/c1-2-25-12(22)7-15(9-21(23)24)5-3-4-10(6-15)19-13-11(17)8-18-14(16)20-13/h8,10H,2-7,9H2,1H3,(H,18,19,20)/t10-,15?/m0/s1
InChIKeyIJICGVPWCYPFID-MYHCZTBNSA-N
XLogP2.84
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.80
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate (CID 86667445) is ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate is CCOC(=O)CC1(C[N+](=O)[O-])CCC[C@H](Nc2nc(Cl)ncc2F)C1.
What is the InChIKey of ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate?
The InChIKey is IJICGVPWCYPFID-MYHCZTBNSA-N. The full InChI is InChI=1S/C15H20ClFN4O4/c1-2-25-12(22)7-15(9-21(23)24)5-3-4-10(6-15)19-13-11(17)8-18-14(16)20-13/h8,10H,2-7,9H2,1H3,(H,18,19,20)/t10-,15?/m0/s1.
What are the key properties of ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate?
ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate has a molecular weight of 374.80 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-1-(nitromethyl)cyclohexyl]acetate is sourced from PubChem (CID 86667445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).