4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol

C14H16F3N3O2 — CID 143792930

IUPAC4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol
SMILESC=C/C=C(\C=C)CNc1nc(C(F)(F)F)ncc1C=O.CO
InChIInChI=1S/C13H12F3N3O.CH4O/c1-3-5-9(4-2)6-17-11-10(8-20)7-18-12(19-11)13(14,15)16;1-2/h3-5,7-8H,1-2,6H2,(H,17,18,19);2H,1H3/b9-5+;
InChIKeyQGJFEKZXHWKUIT-SZKNIZGXSA-N
MW315.30 g/mol
LogP2.63
Rot. Bonds6

About 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol

4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol (PubChem CID 143792930) has the molecular formula C14H16F3N3O2 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol.

Molecular Properties

Compound Name4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol
PubChem CID143792930
Molecular FormulaC14H16F3N3O2
Molecular Weight315.30 g/mol
Exact Mass315.12
IUPAC Name4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol
SMILESC=C/C=C(\C=C)CNc1nc(C(F)(F)F)ncc1C=O.CO
InChIInChI=1S/C13H12F3N3O.CH4O/c1-3-5-9(4-2)6-17-11-10(8-20)7-18-12(19-11)13(14,15)16;1-2/h3-5,7-8H,1-2,6H2,(H,17,18,19);2H,1H3/b9-5+;
InChIKeyQGJFEKZXHWKUIT-SZKNIZGXSA-N
XLogP2.63
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol?
The IUPAC name of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol (CID 143792930) is 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol.
What is the SMILES notation for 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol?
The canonical SMILES for 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol is C=C/C=C(\C=C)CNc1nc(C(F)(F)F)ncc1C=O.CO.
What is the InChIKey of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol?
The InChIKey is QGJFEKZXHWKUIT-SZKNIZGXSA-N. The full InChI is InChI=1S/C13H12F3N3O.CH4O/c1-3-5-9(4-2)6-17-11-10(8-20)7-18-12(19-11)13(14,15)16;1-2/h3-5,7-8H,1-2,6H2,(H,17,18,19);2H,1H3/b9-5+;.
What are the key properties of 4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol?
4-[[(2E)-2-ethenylpenta-2,4-dienyl]amino]-2-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol has a molecular weight of 315.30 g/mol, XLogP of 2.63, 6 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-(trifluoromethyl)pyrimidine-5-carbaldehyde;methanol is sourced from PubChem (CID 143792930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).