4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine

C28H30N4 — CID 71457448

IUPAC4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine
SMILESC(=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)ncn1)\c1ccc(N2CCCC2)cc1
InChIInChI=1S/C28H30N4/c1-2-18-31(17-1)27-13-7-23(8-14-27)5-11-25-21-26(30-22-29-25)12-6-24-9-15-28(16-10-24)32-19-3-4-20-32/h5-16,21-22H,1-4,17-20H2/b11-5+,12-6+
InChIKeyNSCQQMZTVNMMPY-YDWXAUTNSA-N
MW422.58 g/mol
LogP6.02
Rot. Bonds6

About 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine

4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine (PubChem CID 71457448) has the molecular formula C28H30N4 and a molecular weight of 422.58 g/mol. Its IUPAC name is 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine.

Molecular Properties

Compound Name4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine
PubChem CID71457448
Molecular FormulaC28H30N4
Molecular Weight422.58 g/mol
Exact Mass422.25
IUPAC Name4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine
SMILESC(=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)ncn1)\c1ccc(N2CCCC2)cc1
InChIInChI=1S/C28H30N4/c1-2-18-31(17-1)27-13-7-23(8-14-27)5-11-25-21-26(30-22-29-25)12-6-24-9-15-28(16-10-24)32-19-3-4-20-32/h5-16,21-22H,1-4,17-20H2/b11-5+,12-6+
InChIKeyNSCQQMZTVNMMPY-YDWXAUTNSA-N
XLogP6.02
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine?
The IUPAC name of 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine (CID 71457448) is 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine.
What is the SMILES notation for 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine?
The canonical SMILES for 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine is C(=C/c1cc(/C=C/c2ccc(N3CCCC3)cc2)ncn1)\c1ccc(N2CCCC2)cc1.
What is the InChIKey of 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine?
The InChIKey is NSCQQMZTVNMMPY-YDWXAUTNSA-N. The full InChI is InChI=1S/C28H30N4/c1-2-18-31(17-1)27-13-7-23(8-14-27)5-11-25-21-26(30-22-29-25)12-6-24-9-15-28(16-10-24)32-19-3-4-20-32/h5-16,21-22H,1-4,17-20H2/b11-5+,12-6+.
What are the key properties of 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine?
4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine has a molecular weight of 422.58 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(E)-2-(4-pyrrolidin-1-ylphenyl)ethenyl]pyrimidine is sourced from PubChem (CID 71457448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).