3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one

C11H16FN3O — CID 126793976

IUPAC3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(N[C@@H]2CCCC[C@H]2F)c1=O
InChIInChI=1S/C11H16FN3O/c1-15-7-6-13-10(11(15)16)14-9-5-3-2-4-8(9)12/h6-9H,2-5H2,1H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyYTSMOGBLXXGEIJ-RKDXNWHRSA-N
MW225.27 g/mol
LogP1.47
Rot. Bonds2

About 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one

3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one (PubChem CID 126793976) has the molecular formula C11H16FN3O and a molecular weight of 225.27 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one
PubChem CID126793976
Molecular FormulaC11H16FN3O
Molecular Weight225.27 g/mol
Exact Mass225.13
IUPAC Name3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(N[C@@H]2CCCC[C@H]2F)c1=O
InChIInChI=1S/C11H16FN3O/c1-15-7-6-13-10(11(15)16)14-9-5-3-2-4-8(9)12/h6-9H,2-5H2,1H3,(H,13,14)/t8-,9-/m1/s1
InChIKeyYTSMOGBLXXGEIJ-RKDXNWHRSA-N
XLogP1.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.27
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one (CID 126793976) is 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one is Cn1ccnc(N[C@@H]2CCCC[C@H]2F)c1=O.
What is the InChIKey of 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one?
The InChIKey is YTSMOGBLXXGEIJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H16FN3O/c1-15-7-6-13-10(11(15)16)14-9-5-3-2-4-8(9)12/h6-9H,2-5H2,1H3,(H,13,14)/t8-,9-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one?
3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one has a molecular weight of 225.27 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-fluorocyclohexyl]amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 126793976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).