5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

C16H18FN3O2S — CID 119126589

IUPAC5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNC2CCSc3ccc(F)cc32)c(=O)n(C)c1=O
InChIInChI=1S/C16H18FN3O2S/c1-19-9-10(15(21)20(2)16(19)22)8-18-13-5-6-23-14-4-3-11(17)7-12(13)14/h3-4,7,9,13,18H,5-6,8H2,1-2H3
InChIKeyXRWVTFRWXMLKMS-UHFFFAOYSA-N
MW335.40 g/mol
LogP1.55
Rot. Bonds3

About 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione

5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 119126589) has the molecular formula C16H18FN3O2S and a molecular weight of 335.40 g/mol. Its IUPAC name is 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID119126589
Molecular FormulaC16H18FN3O2S
Molecular Weight335.40 g/mol
Exact Mass335.11
IUPAC Name5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCn1cc(CNC2CCSc3ccc(F)cc32)c(=O)n(C)c1=O
InChIInChI=1S/C16H18FN3O2S/c1-19-9-10(15(21)20(2)16(19)22)8-18-13-5-6-23-14-4-3-11(17)7-12(13)14/h3-4,7,9,13,18H,5-6,8H2,1-2H3
InChIKeyXRWVTFRWXMLKMS-UHFFFAOYSA-N
XLogP1.55
TPSA56.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 119126589) is 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1cc(CNC2CCSc3ccc(F)cc32)c(=O)n(C)c1=O.
What is the InChIKey of 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is XRWVTFRWXMLKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O2S/c1-19-9-10(15(21)20(2)16(19)22)8-18-13-5-6-23-14-4-3-11(17)7-12(13)14/h3-4,7,9,13,18H,5-6,8H2,1-2H3.
What are the key properties of 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 335.40 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(6-fluoro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 119126589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).