6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine

C28H28F2N4O — CID 146931814

IUPAC6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cc(N(C)C)ccc5c4)ncc3F)cc21
InChIInChI=1S/C28H28F2N4O/c1-17(2)34-9-10-35-28-23(29)14-21(15-25(28)34)27-24(30)16-31-26(32-27)12-18-5-6-20-13-22(33(3)4)8-7-19(20)11-18/h5-8,11,13-17H,9-10,12H2,1-4H3
InChIKeyAFEDFLCBFDPDIN-UHFFFAOYSA-N
MW474.56 g/mol
LogP5.84
Rot. Bonds5

About 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine

6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine (PubChem CID 146931814) has the molecular formula C28H28F2N4O and a molecular weight of 474.56 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine.

Molecular Properties

Compound Name6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine
PubChem CID146931814
Molecular FormulaC28H28F2N4O
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine
SMILESCC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cc(N(C)C)ccc5c4)ncc3F)cc21
InChIInChI=1S/C28H28F2N4O/c1-17(2)34-9-10-35-28-23(29)14-21(15-25(28)34)27-24(30)16-31-26(32-27)12-18-5-6-20-13-22(33(3)4)8-7-19(20)11-18/h5-8,11,13-17H,9-10,12H2,1-4H3
InChIKeyAFEDFLCBFDPDIN-UHFFFAOYSA-N
XLogP5.84
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine?
The IUPAC name of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine (CID 146931814) is 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine.
What is the SMILES notation for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine?
The canonical SMILES for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc5cc(N(C)C)ccc5c4)ncc3F)cc21.
What is the InChIKey of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine?
The InChIKey is AFEDFLCBFDPDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O/c1-17(2)34-9-10-35-28-23(29)14-21(15-25(28)34)27-24(30)16-31-26(32-27)12-18-5-6-20-13-22(33(3)4)8-7-19(20)11-18/h5-8,11,13-17H,9-10,12H2,1-4H3.
What are the key properties of 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine?
6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine has a molecular weight of 474.56 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]methyl]-N,N-dimethylnaphthalen-2-amine is sourced from PubChem (CID 146931814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).