1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one

C14H19FN4O — CID 154785246

IUPAC1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one
SMILESCc1nc(C)c(F)c(N2CCCC3CCNC(=O)C32)n1
InChIInChI=1S/C14H19FN4O/c1-8-11(15)13(18-9(2)17-8)19-7-3-4-10-5-6-16-14(20)12(10)19/h10,12H,3-7H2,1-2H3,(H,16,20)
InChIKeyZITFWCFQDJUPHP-UHFFFAOYSA-N
MW278.33 g/mol
LogP1.34
Rot. Bonds1

About 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one

1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one (PubChem CID 154785246) has the molecular formula C14H19FN4O and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one.

Molecular Properties

Compound Name1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one
PubChem CID154785246
Molecular FormulaC14H19FN4O
Molecular Weight278.33 g/mol
Exact Mass278.15
IUPAC Name1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one
SMILESCc1nc(C)c(F)c(N2CCCC3CCNC(=O)C32)n1
InChIInChI=1S/C14H19FN4O/c1-8-11(15)13(18-9(2)17-8)19-7-3-4-10-5-6-16-14(20)12(10)19/h10,12H,3-7H2,1-2H3,(H,16,20)
InChIKeyZITFWCFQDJUPHP-UHFFFAOYSA-N
XLogP1.34
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one?
The IUPAC name of 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one (CID 154785246) is 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one.
What is the SMILES notation for 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one?
The canonical SMILES for 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one is Cc1nc(C)c(F)c(N2CCCC3CCNC(=O)C32)n1.
What is the InChIKey of 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one?
The InChIKey is ZITFWCFQDJUPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN4O/c1-8-11(15)13(18-9(2)17-8)19-7-3-4-10-5-6-16-14(20)12(10)19/h10,12H,3-7H2,1-2H3,(H,16,20).
What are the key properties of 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one?
1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one has a molecular weight of 278.33 g/mol, XLogP of 1.34, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-2,6-dimethylpyrimidin-4-yl)-2,3,4,4a,5,6,7,8a-octahydro-1,7-naphthyridin-8-one is sourced from PubChem (CID 154785246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).