5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide

C14H16FN3O — CID 138475729

IUPAC5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC1(F)C=CC=C(C(N)=O)C1c1cnc(C)nc1
InChIInChI=1S/C14H16FN3O/c1-3-14(15)6-4-5-11(13(16)19)12(14)10-7-17-9(2)18-8-10/h4-8,12H,3H2,1-2H3,(H2,16,19)
InChIKeyBGWOLUJYPOAESE-UHFFFAOYSA-N
MW261.30 g/mol
LogP1.97
Rot. Bonds3

About 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide

5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide (PubChem CID 138475729) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide.

Molecular Properties

Compound Name5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide
PubChem CID138475729
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide
SMILESCCC1(F)C=CC=C(C(N)=O)C1c1cnc(C)nc1
InChIInChI=1S/C14H16FN3O/c1-3-14(15)6-4-5-11(13(16)19)12(14)10-7-17-9(2)18-8-10/h4-8,12H,3H2,1-2H3,(H2,16,19)
InChIKeyBGWOLUJYPOAESE-UHFFFAOYSA-N
XLogP1.97
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide?
The IUPAC name of 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide (CID 138475729) is 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide.
What is the SMILES notation for 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide?
The canonical SMILES for 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide is CCC1(F)C=CC=C(C(N)=O)C1c1cnc(C)nc1.
What is the InChIKey of 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide?
The InChIKey is BGWOLUJYPOAESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-3-14(15)6-4-5-11(13(16)19)12(14)10-7-17-9(2)18-8-10/h4-8,12H,3H2,1-2H3,(H2,16,19).
What are the key properties of 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide?
5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide has a molecular weight of 261.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-5-fluoro-6-(2-methylpyrimidin-5-yl)cyclohexa-1,3-diene-1-carboxamide is sourced from PubChem (CID 138475729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).