5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

C13H14N4O2S — CID 8825838

IUPAC5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/Nc1nc(C)cc(C)n1)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H14N4O2S/c1-7-6-8(2)15-13(14-7)17-16-9(3)10-4-5-11(20-10)12(18)19/h4-6H,1-3H3,(H,18,19)(H,14,15,17)/b16-9-
InChIKeyDFQBAEKXVRVIQA-SXGWCWSVSA-N
MW290.35 g/mol
LogP2.69
Rot. Bonds4

About 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid

5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (PubChem CID 8825838) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
PubChem CID8825838
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid
SMILESC/C(=N/Nc1nc(C)cc(C)n1)c1ccc(C(=O)O)s1
InChIInChI=1S/C13H14N4O2S/c1-7-6-8(2)15-13(14-7)17-16-9(3)10-4-5-11(20-10)12(18)19/h4-6H,1-3H3,(H,18,19)(H,14,15,17)/b16-9-
InChIKeyDFQBAEKXVRVIQA-SXGWCWSVSA-N
XLogP2.69
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid (CID 8825838) is 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is C/C(=N/Nc1nc(C)cc(C)n1)c1ccc(C(=O)O)s1.
What is the InChIKey of 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
The InChIKey is DFQBAEKXVRVIQA-SXGWCWSVSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-7-6-8(2)15-13(14-7)17-16-9(3)10-4-5-11(20-10)12(18)19/h4-6H,1-3H3,(H,18,19)(H,14,15,17)/b16-9-.
What are the key properties of 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid?
5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid has a molecular weight of 290.35 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 8825838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).