4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

C13H15N3O2S — CID 143792935

IUPAC4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESC=C/C=C(\C=C)CNc1nc(SC)ncc1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-4-6-9(5-2)7-14-11-10(12(17)18)8-15-13(16-11)19-3/h4-6,8H,1-2,7H2,3H3,(H,17,18)(H,14,15,16)/b9-6+
InChIKeyFFUBUUPHDGLMHF-RMKNXTFCSA-N
MW277.35 g/mol
LogP2.61
Rot. Bonds7

About 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid

4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 143792935) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
PubChem CID143792935
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
SMILESC=C/C=C(\C=C)CNc1nc(SC)ncc1C(=O)O
InChIInChI=1S/C13H15N3O2S/c1-4-6-9(5-2)7-14-11-10(12(17)18)8-15-13(16-11)19-3/h4-6,8H,1-2,7H2,3H3,(H,17,18)(H,14,15,16)/b9-6+
InChIKeyFFUBUUPHDGLMHF-RMKNXTFCSA-N
XLogP2.61
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-methylsulfanyl-4-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 12784085
4-anilino-2-methylsulfanylpyrimidine-5-carboxylic acid;hydrofluoride
CID 70926607
4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol
CID 143792930
4-[[(1S,2S)-2-hydroxycyclopentyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 71237155
4-methoxy-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 12829003
ethyl 2-methylsulfanyl-4-(2-prop-2-enylhydrazinyl)pyrimidine-5-carboxylate
CID 139315229
ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
4-amino-2-methylsulfanylpyrimidine-5-carboxylic acid;N-methoxymethanamine
CID 172808365
4-[(4-hydroxy-4-methyloxolan-3-yl)amino]-2-methylsulfanylpyrimidine-5-carboxylic acid
CID 138595290
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 59681435
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 4-(2-methoxyethylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 3833880

Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid (CID 143792935) is 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is C=C/C=C(\C=C)CNc1nc(SC)ncc1C(=O)O.
What is the InChIKey of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is FFUBUUPHDGLMHF-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-4-6-9(5-2)7-14-11-10(12(17)18)8-15-13(16-11)19-3/h4-6,8H,1-2,7H2,3H3,(H,17,18)(H,14,15,16)/b9-6+.
What are the key properties of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid?
4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 277.35 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-methylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 143792935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).