N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine

C15H16FN3O3S — CID 167861667

IUPACN-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine
SMILESCc1nc(C)c(F)c(NCC2CS(=O)(=O)c3ccccc3O2)n1
InChIInChI=1S/C15H16FN3O3S/c1-9-14(16)15(19-10(2)18-9)17-7-11-8-23(20,21)13-6-4-3-5-12(13)22-11/h3-6,11H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyKRUMHYZCNFIPIW-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.88
Rot. Bonds3

About N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine

N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine (PubChem CID 167861667) has the molecular formula C15H16FN3O3S and a molecular weight of 337.38 g/mol. Its IUPAC name is N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine
PubChem CID167861667
Molecular FormulaC15H16FN3O3S
Molecular Weight337.38 g/mol
Exact Mass337.09
IUPAC NameN-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine
SMILESCc1nc(C)c(F)c(NCC2CS(=O)(=O)c3ccccc3O2)n1
InChIInChI=1S/C15H16FN3O3S/c1-9-14(16)15(19-10(2)18-9)17-7-11-8-23(20,21)13-6-4-3-5-12(13)22-11/h3-6,11H,7-8H2,1-2H3,(H,17,18,19)
InChIKeyKRUMHYZCNFIPIW-UHFFFAOYSA-N
XLogP1.88
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine?
The IUPAC name of N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine (CID 167861667) is N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine.
What is the SMILES notation for N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine?
The canonical SMILES for N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine is Cc1nc(C)c(F)c(NCC2CS(=O)(=O)c3ccccc3O2)n1.
What is the InChIKey of N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine?
The InChIKey is KRUMHYZCNFIPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3S/c1-9-14(16)15(19-10(2)18-9)17-7-11-8-23(20,21)13-6-4-3-5-12(13)22-11/h3-6,11H,7-8H2,1-2H3,(H,17,18,19).
What are the key properties of N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine?
N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine has a molecular weight of 337.38 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,4-dioxo-2,3-dihydro-1,4λ6-benzoxathiin-2-yl)methyl]-5-fluoro-2,6-dimethylpyrimidin-4-amine is sourced from PubChem (CID 167861667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).