3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

C14H17N3O3S — CID 61467683

IUPAC3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(-n2c(C)c(CCC(=O)O)c(C)nc2=O)sc1C
InChIInChI=1S/C14H17N3O3S/c1-7-10(4)21-14(16-7)17-9(3)11(5-6-12(18)19)8(2)15-13(17)20/h5-6H2,1-4H3,(H,18,19)
InChIKeyJGYKZIFVSFBMJN-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.94
Rot. Bonds4

About 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid

3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (PubChem CID 61467683) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
PubChem CID61467683
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid
SMILESCc1nc(-n2c(C)c(CCC(=O)O)c(C)nc2=O)sc1C
InChIInChI=1S/C14H17N3O3S/c1-7-10(4)21-14(16-7)17-9(3)11(5-6-12(18)19)8(2)15-13(17)20/h5-6H2,1-4H3,(H,18,19)
InChIKeyJGYKZIFVSFBMJN-UHFFFAOYSA-N
XLogP1.94
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The IUPAC name of 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid (CID 61467683) is 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The canonical SMILES for 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is Cc1nc(-n2c(C)c(CCC(=O)O)c(C)nc2=O)sc1C.
What is the InChIKey of 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
The InChIKey is JGYKZIFVSFBMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-7-10(4)21-14(16-7)17-9(3)11(5-6-12(18)19)8(2)15-13(17)20/h5-6H2,1-4H3,(H,18,19).
What are the key properties of 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid?
3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid has a molecular weight of 307.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,5-dimethyl-1,3-thiazol-2-yl)-4,6-dimethyl-2-oxopyrimidin-5-yl]propanoic acid is sourced from PubChem (CID 61467683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).