(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide

C13H17FN4O — CID 164631446

IUPAC(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide
SMILESCCc1ncnc(N[C@H]2CC=CC[C@@H]2C(N)=O)c1F
InChIInChI=1S/C13H17FN4O/c1-2-9-11(14)13(17-7-16-9)18-10-6-4-3-5-8(10)12(15)19/h3-4,7-8,10H,2,5-6H2,1H3,(H2,15,19)(H,16,17,18)/t8-,10-/m0/s1
InChIKeyWRDXHLZRGNMLMR-WPRPVWTQSA-N
MW264.30 g/mol
LogP1.41
Rot. Bonds4

About (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide

(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide (PubChem CID 164631446) has the molecular formula C13H17FN4O and a molecular weight of 264.30 g/mol. Its IUPAC name is (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide
PubChem CID164631446
Molecular FormulaC13H17FN4O
Molecular Weight264.30 g/mol
Exact Mass264.14
IUPAC Name(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide
SMILESCCc1ncnc(N[C@H]2CC=CC[C@@H]2C(N)=O)c1F
InChIInChI=1S/C13H17FN4O/c1-2-9-11(14)13(17-7-16-9)18-10-6-4-3-5-8(10)12(15)19/h3-4,7-8,10H,2,5-6H2,1H3,(H2,15,19)(H,16,17,18)/t8-,10-/m0/s1
InChIKeyWRDXHLZRGNMLMR-WPRPVWTQSA-N
XLogP1.41
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide (CID 164631446) is (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide is CCc1ncnc(N[C@H]2CC=CC[C@@H]2C(N)=O)c1F.
What is the InChIKey of (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide?
The InChIKey is WRDXHLZRGNMLMR-WPRPVWTQSA-N. The full InChI is InChI=1S/C13H17FN4O/c1-2-9-11(14)13(17-7-16-9)18-10-6-4-3-5-8(10)12(15)19/h3-4,7-8,10H,2,5-6H2,1H3,(H2,15,19)(H,16,17,18)/t8-,10-/m0/s1.
What are the key properties of (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide?
(1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide has a molecular weight of 264.30 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 164631446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).