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

C18H19N3 — CID 56737810

IUPAC4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine
SMILESC(=C\c1ccccc1)\C=C\c1ccnc(N2CCCC2)n1
InChIInChI=1S/C18H19N3/c1-2-8-16(9-3-1)10-4-5-11-17-12-13-19-18(20-17)21-14-6-7-15-21/h1-5,8-13H,6-7,14-15H2/b10-4-,11-5+
InChIKeyCSUKSQHKUYRKKR-WIZYTBDYSA-N
MW277.37 g/mol
LogP3.80
Rot. Bonds4

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

4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 56737810) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID56737810
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine
SMILESC(=C\c1ccccc1)\C=C\c1ccnc(N2CCCC2)n1
InChIInChI=1S/C18H19N3/c1-2-8-16(9-3-1)10-4-5-11-17-12-13-19-18(20-17)21-14-6-7-15-21/h1-5,8-13H,6-7,14-15H2/b10-4-,11-5+
InChIKeyCSUKSQHKUYRKKR-WIZYTBDYSA-N
XLogP3.80
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.80
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-piperidin-1-ylpyrimidine
CID 56737804
4-[(E)-2-(4-methoxyphenyl)ethenyl]-2-piperidin-1-ylpyrimidine
CID 51371060
2-[(E)-2-phenylethenyl]-4-piperidin-1-ylpyrimidine
CID 42641303
1-(4-pyrrolidin-1-ylpyrimidin-2-yl)azepane
CID 112883879
1-[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]azepane
CID 112898909
[(1Z,3Z)-4-phenylbuta-1,3-dienyl]benzene
CID 139179602
4-phenylbuta-1,3-dienylbenzene
CID 162273071
2-(4-benzylpiperidin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 112883873
ethane;4-methyl-2-pyrrolidin-1-ylpyrimidine
CID 178079017
[2-(azepan-1-yl)pyrimidin-4-yl]methanol
CID 62749376
1-(2-pyrrolidin-1-ylpyrimidin-4-yl)-2,3-dihydroindole
CID 112884067
2-(azepan-1-yl)-N-benzylpyrimidin-4-amine
CID 112889457

Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine (CID 56737810) is 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine is C(=C\c1ccccc1)\C=C\c1ccnc(N2CCCC2)n1.
What is the InChIKey of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is CSUKSQHKUYRKKR-WIZYTBDYSA-N. The full InChI is InChI=1S/C18H19N3/c1-2-8-16(9-3-1)10-4-5-11-17-12-13-19-18(20-17)21-14-6-7-15-21/h1-5,8-13H,6-7,14-15H2/b10-4-,11-5+.
What are the key properties of 4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine?
4-[(1E,3Z)-4-phenylbuta-1,3-dienyl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 277.37 g/mol, XLogP of 3.80, 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-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 56737810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).