2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C17H17FN6OS — CID 91829709

IUPAC2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(C)Cc3nc4ccc(F)cc4[nH]3)nc2s1
InChIInChI=1S/C17H17FN6OS/c1-3-15-22-24-16(25)7-11(19-17(24)26-15)8-23(2)9-14-20-12-5-4-10(18)6-13(12)21-14/h4-7H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyUTVXNVCGMKQSPU-UHFFFAOYSA-N
MW372.43 g/mol
LogP2.36
Rot. Bonds5

About 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 91829709) has the molecular formula C17H17FN6OS and a molecular weight of 372.43 g/mol. Its IUPAC name is 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID91829709
Molecular FormulaC17H17FN6OS
Molecular Weight372.43 g/mol
Exact Mass372.12
IUPAC Name2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(C)Cc3nc4ccc(F)cc4[nH]3)nc2s1
InChIInChI=1S/C17H17FN6OS/c1-3-15-22-24-16(25)7-11(19-17(24)26-15)8-23(2)9-14-20-12-5-4-10(18)6-13(12)21-14/h4-7H,3,8-9H2,1-2H3,(H,20,21)
InChIKeyUTVXNVCGMKQSPU-UHFFFAOYSA-N
XLogP2.36
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 91829709) is 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(C)Cc3nc4ccc(F)cc4[nH]3)nc2s1.
What is the InChIKey of 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is UTVXNVCGMKQSPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6OS/c1-3-15-22-24-16(25)7-11(19-17(24)26-15)8-23(2)9-14-20-12-5-4-10(18)6-13(12)21-14/h4-7H,3,8-9H2,1-2H3,(H,20,21).
What are the key properties of 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 372.43 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[(6-fluoro-1H-benzimidazol-2-yl)methyl-methylamino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 91829709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).