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

C13H13N4O2S- — CID 8825837

IUPAC5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate
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)/p-1/b16-9-
InChIKeyDFQBAEKXVRVIQA-SXGWCWSVSA-M
MW289.34 g/mol
LogP1.35
Rot. Bonds4

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

5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate (PubChem CID 8825837) has the molecular formula C13H13N4O2S- and a molecular weight of 289.34 g/mol. Its IUPAC name is 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Name5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate
PubChem CID8825837
Molecular FormulaC13H13N4O2S-
Molecular Weight289.34 g/mol
Exact Mass289.08
IUPAC Name5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate
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)/p-1/b16-9-
InChIKeyDFQBAEKXVRVIQA-SXGWCWSVSA-M
XLogP1.35
TPSA90.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-carboxylate?
The IUPAC name of 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate (CID 8825837) is 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate.
What is the SMILES notation for 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate?
The canonical SMILES for 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate 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-carboxylate?
The InChIKey is DFQBAEKXVRVIQA-SXGWCWSVSA-M. 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)/p-1/b16-9-.
What are the key properties of 5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate?
5-[(Z)-N-[(4,6-dimethylpyrimidin-2-yl)amino]-C-methylcarbonimidoyl]thiophene-2-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-carboxylate is sourced from PubChem (CID 8825837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).