ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

C18H19F2N5O4 — CID 58216350

IUPACethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3cc(F)cc(F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19F2N5O4/c1-2-29-18(26)11-3-5-24(6-4-11)17-15(25(27)28)16(21-10-22-17)23-14-8-12(19)7-13(20)9-14/h7-11H,2-6H2,1H3,(H,21,22,23)
InChIKeyCUHHOZDQCAQQTP-UHFFFAOYSA-N
MW407.38 g/mol
LogP3.19
Rot. Bonds6

About ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate

ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 58216350) has the molecular formula C18H19F2N5O4 and a molecular weight of 407.38 g/mol. Its IUPAC name is ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID58216350
Molecular FormulaC18H19F2N5O4
Molecular Weight407.38 g/mol
Exact Mass407.14
IUPAC Nameethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(Nc3cc(F)cc(F)c3)c2[N+](=O)[O-])CC1
InChIInChI=1S/C18H19F2N5O4/c1-2-29-18(26)11-3-5-24(6-4-11)17-15(25(27)28)16(21-10-22-17)23-14-8-12(19)7-13(20)9-14/h7-11H,2-6H2,1H3,(H,21,22,23)
InChIKeyCUHHOZDQCAQQTP-UHFFFAOYSA-N
XLogP3.19
TPSA110.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.38
LogP ≤ 53.19
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-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate (CID 58216350) is ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(Nc3cc(F)cc(F)c3)c2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is CUHHOZDQCAQQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5O4/c1-2-29-18(26)11-3-5-24(6-4-11)17-15(25(27)28)16(21-10-22-17)23-14-8-12(19)7-13(20)9-14/h7-11H,2-6H2,1H3,(H,21,22,23).
What are the key properties of ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 407.38 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(3,5-difluoroanilino)-5-nitropyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 58216350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).