1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone

C12H13N3OS — CID 55119706

IUPAC1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cc2csc(C)n2)nc1C
InChIInChI=1S/C12H13N3OS/c1-7-11(8(2)16)5-13-12(14-7)4-10-6-17-9(3)15-10/h5-6H,4H2,1-3H3
InChIKeyHXTZBSVQXODHGI-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.34
Rot. Bonds3

About 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone

1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone (PubChem CID 55119706) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone
PubChem CID55119706
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(Cc2csc(C)n2)nc1C
InChIInChI=1S/C12H13N3OS/c1-7-11(8(2)16)5-13-12(14-7)4-10-6-17-9(3)15-10/h5-6H,4H2,1-3H3
InChIKeyHXTZBSVQXODHGI-UHFFFAOYSA-N
XLogP2.34
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone (CID 55119706) is 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(Cc2csc(C)n2)nc1C.
What is the InChIKey of 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone?
The InChIKey is HXTZBSVQXODHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-7-11(8(2)16)5-13-12(14-7)4-10-6-17-9(3)15-10/h5-6H,4H2,1-3H3.
What are the key properties of 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone?
1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone has a molecular weight of 247.32 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 55119706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).