6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one

C20H18N4O2S — CID 46942573

IUPAC6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc3nc(NCc4cccnc4)n(C)c(=O)c3s2)c1
InChIInChI=1S/C20H18N4O2S/c1-24-19(25)18-16(23-20(24)22-12-13-5-4-8-21-11-13)10-17(27-18)14-6-3-7-15(9-14)26-2/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyBXIKQHOQEKESSK-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.68
Rot. Bonds5

About 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one

6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 46942573) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID46942573
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC Name6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cccc(-c2cc3nc(NCc4cccnc4)n(C)c(=O)c3s2)c1
InChIInChI=1S/C20H18N4O2S/c1-24-19(25)18-16(23-20(24)22-12-13-5-4-8-21-11-13)10-17(27-18)14-6-3-7-15(9-14)26-2/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyBXIKQHOQEKESSK-UHFFFAOYSA-N
XLogP3.68
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one (CID 46942573) is 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one is COc1cccc(-c2cc3nc(NCc4cccnc4)n(C)c(=O)c3s2)c1.
What is the InChIKey of 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BXIKQHOQEKESSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-24-19(25)18-16(23-20(24)22-12-13-5-4-8-21-11-13)10-17(27-18)14-6-3-7-15(9-14)26-2/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 378.46 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-methoxyphenyl)-3-methyl-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46942573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).