ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C18H20FN5O4 — CID 23494162

IUPACethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20FN5O4/c1-2-28-18(25)12-7-9-23(10-8-12)17-15(24(26)27)16(20-11-21-17)22-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22)
InChIKeySOQVSFIRCFNNIE-UHFFFAOYSA-N
MW389.39 g/mol
LogP3.05
Rot. Bonds6

About ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 23494162) has the molecular formula C18H20FN5O4 and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID23494162
Molecular FormulaC18H20FN5O4
Molecular Weight389.39 g/mol
Exact Mass389.15
IUPAC Nameethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20FN5O4/c1-2-28-18(25)12-7-9-23(10-8-12)17-15(24(26)27)16(20-11-21-17)22-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22)
InChIKeySOQVSFIRCFNNIE-UHFFFAOYSA-N
XLogP3.05
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 23494162) is ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3ccc(F)cc3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is SOQVSFIRCFNNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O4/c1-2-28-18(25)12-7-9-23(10-8-12)17-15(24(26)27)16(20-11-21-17)22-14-5-3-13(19)4-6-14/h3-6,11-12H,2,7-10H2,1H3,(H,20,21,22).
What are the key properties of ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-fluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 23494162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).