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

C20H18N4OS — CID 46943518

IUPAC3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1cc2nc(NCc3cccnc3)n(C)c(=O)c2s1
InChIInChI=1S/C20H18N4OS/c1-13-6-3-4-8-15(13)17-10-16-18(26-17)19(25)24(2)20(23-16)22-12-14-7-5-9-21-11-14/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyBAYKLSHUQLCRMJ-UHFFFAOYSA-N
MW362.46 g/mol
LogP3.98
Rot. Bonds4

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

3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one (PubChem CID 46943518) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
PubChem CID46943518
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one
SMILESCc1ccccc1-c1cc2nc(NCc3cccnc3)n(C)c(=O)c2s1
InChIInChI=1S/C20H18N4OS/c1-13-6-3-4-8-15(13)17-10-16-18(26-17)19(25)24(2)20(23-16)22-12-14-7-5-9-21-11-14/h3-11H,12H2,1-2H3,(H,22,23)
InChIKeyBAYKLSHUQLCRMJ-UHFFFAOYSA-N
XLogP3.98
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one (CID 46943518) is 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one is Cc1ccccc1-c1cc2nc(NCc3cccnc3)n(C)c(=O)c2s1.
What is the InChIKey of 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BAYKLSHUQLCRMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-13-6-3-4-8-15(13)17-10-16-18(26-17)19(25)24(2)20(23-16)22-12-14-7-5-9-21-11-14/h3-11H,12H2,1-2H3,(H,22,23).
What are the key properties of 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one?
3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 362.46 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-(2-methylphenyl)-2-(pyridin-3-ylmethylamino)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 46943518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).