N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C12H17FN4O3S — CID 50958997

IUPACN-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C12H17FN4O3S/c13-10-7-14-12(15-9-1-6-21(18,19)8-9)16-11(10)17-2-4-20-5-3-17/h7,9H,1-6,8H2,(H,14,15,16)
InChIKeyLRIXPLRLUHWJQC-UHFFFAOYSA-N
MW316.36 g/mol
LogP0.05
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 50958997) has the molecular formula C12H17FN4O3S and a molecular weight of 316.36 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID50958997
Molecular FormulaC12H17FN4O3S
Molecular Weight316.36 g/mol
Exact Mass316.10
IUPAC NameN-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESO=S1(=O)CCC(Nc2ncc(F)c(N3CCOCC3)n2)C1
InChIInChI=1S/C12H17FN4O3S/c13-10-7-14-12(15-9-1-6-21(18,19)8-9)16-11(10)17-2-4-20-5-3-17/h7,9H,1-6,8H2,(H,14,15,16)
InChIKeyLRIXPLRLUHWJQC-UHFFFAOYSA-N
XLogP0.05
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 50958997) is N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is O=S1(=O)CCC(Nc2ncc(F)c(N3CCOCC3)n2)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is LRIXPLRLUHWJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O3S/c13-10-7-14-12(15-9-1-6-21(18,19)8-9)16-11(10)17-2-4-20-5-3-17/h7,9H,1-6,8H2,(H,14,15,16).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 316.36 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 50958997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).