2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

C21H20N4OS — CID 137274793

IUPAC2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N(C)Cc3csc4ccccc34)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H20N4OS/c1-13-14(2)23-20(24-21(13)26)15-8-9-19(22-10-15)25(3)11-16-12-27-18-7-5-4-6-17(16)18/h4-10,12H,11H2,1-3H3,(H,23,24,26)
InChIKeyOGKJKKSEUTUWIX-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.30
Rot. Bonds4

About 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one

2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (PubChem CID 137274793) has the molecular formula C21H20N4OS and a molecular weight of 376.49 g/mol. Its IUPAC name is 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
PubChem CID137274793
Molecular FormulaC21H20N4OS
Molecular Weight376.49 g/mol
Exact Mass376.14
IUPAC Name2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one
SMILESCc1nc(-c2ccc(N(C)Cc3csc4ccccc34)nc2)[nH]c(=O)c1C
InChIInChI=1S/C21H20N4OS/c1-13-14(2)23-20(24-21(13)26)15-8-9-19(22-10-15)25(3)11-16-12-27-18-7-5-4-6-17(16)18/h4-10,12H,11H2,1-3H3,(H,23,24,26)
InChIKeyOGKJKKSEUTUWIX-UHFFFAOYSA-N
XLogP4.30
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one (CID 137274793) is 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is Cc1nc(-c2ccc(N(C)Cc3csc4ccccc34)nc2)[nH]c(=O)c1C.
What is the InChIKey of 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
The InChIKey is OGKJKKSEUTUWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4OS/c1-13-14(2)23-20(24-21(13)26)15-8-9-19(22-10-15)25(3)11-16-12-27-18-7-5-4-6-17(16)18/h4-10,12H,11H2,1-3H3,(H,23,24,26).
What are the key properties of 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one?
2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one has a molecular weight of 376.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[1-benzothiophen-3-ylmethyl(methyl)amino]-3-pyridinyl]-4,5-dimethyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137274793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).