4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine

C19H21N3 — CID 56737804

IUPAC4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine
SMILESC(=C\c1ccccc1)\C=C\c1ccnc(N2CCCCC2)n1
InChIInChI=1S/C19H21N3/c1-3-9-17(10-4-1)11-5-6-12-18-13-14-20-19(21-18)22-15-7-2-8-16-22/h1,3-6,9-14H,2,7-8,15-16H2/b11-5-,12-6+
InChIKeyBLJSPNJMWJKZMN-JTAXDKCCSA-N
MW291.40 g/mol
LogP4.19
Rot. Bonds4

About 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine

4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine (PubChem CID 56737804) has the molecular formula C19H21N3 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine
PubChem CID56737804
Molecular FormulaC19H21N3
Molecular Weight291.40 g/mol
Exact Mass291.17
IUPAC Name4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine
SMILESC(=C\c1ccccc1)\C=C\c1ccnc(N2CCCCC2)n1
InChIInChI=1S/C19H21N3/c1-3-9-17(10-4-1)11-5-6-12-18-13-14-20-19(21-18)22-15-7-2-8-16-22/h1,3-6,9-14H,2,7-8,15-16H2/b11-5-,12-6+
InChIKeyBLJSPNJMWJKZMN-JTAXDKCCSA-N
XLogP4.19
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine
CID 56737810
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-piperidin-1-ylpyrimidine
CID 51371060
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
2-[(E)-2-phenylethenyl]-4-piperidin-1-ylpyrimidine
CID 42641303
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
[2-(azepan-1-yl)pyrimidin-4-yl]methanol
CID 62749376
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457
2-[4-(2-fluorophenyl)piperazin-1-yl]-4-piperidin-1-ylpyrimidine
CID 112884490
4-[4-(2-fluorophenyl)piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 112884673
4-(2-piperidin-1-ylpyrimidin-4-yl)morpholine
CID 112884623
4-piperazin-1-yl-2-piperidin-1-ylpyrimidine
CID 83724540
4-phenylbuta-1,3-dienylbenzene
CID 162273071

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine?
The IUPAC name of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine (CID 56737804) is 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine is C(=C\c1ccccc1)\C=C\c1ccnc(N2CCCCC2)n1.
What is the InChIKey of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine?
The InChIKey is BLJSPNJMWJKZMN-JTAXDKCCSA-N. The full InChI is InChI=1S/C19H21N3/c1-3-9-17(10-4-1)11-5-6-12-18-13-14-20-19(21-18)22-15-7-2-8-16-22/h1,3-6,9-14H,2,7-8,15-16H2/b11-5-,12-6+.
What are the key properties of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine?
4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine has a molecular weight of 291.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 56737804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).