3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline

C16H16N4 — CID 155394269

IUPAC3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline
SMILESC=N/C=C(\C=C/C)c1cc(N)cc(-c2cncnc2)c1
InChIInChI=1S/C16H16N4/c1-3-4-12(8-18-2)13-5-14(7-16(17)6-13)15-9-19-11-20-10-15/h3-11H,2,17H2,1H3/b4-3-,12-8+
InChIKeyAMJCDMHSTMEZOU-YIZGBOEJSA-N
MW264.33 g/mol
LogP3.34
Rot. Bonds4

About 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline

3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline (PubChem CID 155394269) has the molecular formula C16H16N4 and a molecular weight of 264.33 g/mol. Its IUPAC name is 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline.

Molecular Properties

Compound Name3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline
PubChem CID155394269
Molecular FormulaC16H16N4
Molecular Weight264.33 g/mol
Exact Mass264.14
IUPAC Name3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline
SMILESC=N/C=C(\C=C/C)c1cc(N)cc(-c2cncnc2)c1
InChIInChI=1S/C16H16N4/c1-3-4-12(8-18-2)13-5-14(7-16(17)6-13)15-9-19-11-20-10-15/h3-11H,2,17H2,1H3/b4-3-,12-8+
InChIKeyAMJCDMHSTMEZOU-YIZGBOEJSA-N
XLogP3.34
TPSA64.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline?
The IUPAC name of 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline (CID 155394269) is 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline.
What is the SMILES notation for 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline?
The canonical SMILES for 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline is C=N/C=C(\C=C/C)c1cc(N)cc(-c2cncnc2)c1.
What is the InChIKey of 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline?
The InChIKey is AMJCDMHSTMEZOU-YIZGBOEJSA-N. The full InChI is InChI=1S/C16H16N4/c1-3-4-12(8-18-2)13-5-14(7-16(17)6-13)15-9-19-11-20-10-15/h3-11H,2,17H2,1H3/b4-3-,12-8+.
What are the key properties of 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline?
3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline has a molecular weight of 264.33 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1E,3Z)-1-(methylideneamino)penta-1,3-dien-2-yl]-5-pyrimidin-5-ylaniline is sourced from PubChem (CID 155394269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).