2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

C16H16FN3O2S — CID 17422532

IUPAC2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1CN(C)Cc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C16H16FN3O2S/c1-20(8-10-7-11(17)3-4-13(10)22-2)9-14-18-15(21)12-5-6-23-16(12)19-14/h3-7H,8-9H2,1-2H3,(H,18,19,21)
InChIKeyMULLTLFLAHRWKO-UHFFFAOYSA-N
MW333.39 g/mol
LogP2.76
Rot. Bonds5

About 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one

2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 17422532) has the molecular formula C16H16FN3O2S and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
PubChem CID17422532
Molecular FormulaC16H16FN3O2S
Molecular Weight333.39 g/mol
Exact Mass333.09
IUPAC Name2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
SMILESCOc1ccc(F)cc1CN(C)Cc1nc2sccc2c(=O)[nH]1
InChIInChI=1S/C16H16FN3O2S/c1-20(8-10-7-11(17)3-4-13(10)22-2)9-14-18-15(21)12-5-6-23-16(12)19-14/h3-7H,8-9H2,1-2H3,(H,18,19,21)
InChIKeyMULLTLFLAHRWKO-UHFFFAOYSA-N
XLogP2.76
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one (CID 17422532) is 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is COc1ccc(F)cc1CN(C)Cc1nc2sccc2c(=O)[nH]1.
What is the InChIKey of 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is MULLTLFLAHRWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O2S/c1-20(8-10-7-11(17)3-4-13(10)22-2)9-14-18-15(21)12-5-6-23-16(12)19-14/h3-7H,8-9H2,1-2H3,(H,18,19,21).
What are the key properties of 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one?
2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 333.39 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5-fluoro-2-methoxyphenyl)methyl-methylamino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17422532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).