(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide

C14H18FN3O2 — CID 90634181

IUPAC(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide
SMILESC/C=C/C(=O)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C14H18FN3O2/c1-2-3-13(19)18-11-4-6-12(7-5-11)20-14-16-8-10(15)9-17-14/h2-3,8-9,11-12H,4-7H2,1H3,(H,18,19)/b3-2+
InChIKeyPSKJNEJDRWRJEN-NSCUHMNNSA-N
MW279.31 g/mol
LogP2.00
Rot. Bonds4

About (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide

(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide (PubChem CID 90634181) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide
PubChem CID90634181
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide
SMILESC/C=C/C(=O)NC1CCC(Oc2ncc(F)cn2)CC1
InChIInChI=1S/C14H18FN3O2/c1-2-3-13(19)18-11-4-6-12(7-5-11)20-14-16-8-10(15)9-17-14/h2-3,8-9,11-12H,4-7H2,1H3,(H,18,19)/b3-2+
InChIKeyPSKJNEJDRWRJEN-NSCUHMNNSA-N
XLogP2.00
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide?
The IUPAC name of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide (CID 90634181) is (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide is C/C=C/C(=O)NC1CCC(Oc2ncc(F)cn2)CC1.
What is the InChIKey of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide?
The InChIKey is PSKJNEJDRWRJEN-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-2-3-13(19)18-11-4-6-12(7-5-11)20-14-16-8-10(15)9-17-14/h2-3,8-9,11-12H,4-7H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide?
(E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide has a molecular weight of 279.31 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(5-fluoropyrimidin-2-yl)oxycyclohexyl]but-2-enamide is sourced from PubChem (CID 90634181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).