2,5-bis(3-chloro-4-pentylphenyl)pyrimidine

C26H30Cl2N2 — CID 19008089

IUPAC2,5-bis(3-chloro-4-pentylphenyl)pyrimidine
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(Cl)c3)nc2)cc1Cl
InChIInChI=1S/C26H30Cl2N2/c1-3-5-7-9-19-11-13-21(15-24(19)27)23-17-29-26(30-18-23)22-14-12-20(25(28)16-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyNOOPOCKJHQFODB-UHFFFAOYSA-N
MW441.45 g/mol
LogP8.58
Rot. Bonds10

About 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine

2,5-bis(3-chloro-4-pentylphenyl)pyrimidine (PubChem CID 19008089) has the molecular formula C26H30Cl2N2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine.

Molecular Properties

Compound Name2,5-bis(3-chloro-4-pentylphenyl)pyrimidine
PubChem CID19008089
Molecular FormulaC26H30Cl2N2
Molecular Weight441.45 g/mol
Exact Mass440.18
IUPAC Name2,5-bis(3-chloro-4-pentylphenyl)pyrimidine
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(Cl)c3)nc2)cc1Cl
InChIInChI=1S/C26H30Cl2N2/c1-3-5-7-9-19-11-13-21(15-24(19)27)23-17-29-26(30-18-23)22-14-12-20(25(28)16-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3
InChIKeyNOOPOCKJHQFODB-UHFFFAOYSA-N
XLogP8.58
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
CID 19007988
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-(3-fluoro-4-heptylphenyl)-5-octylpyrimidine
CID 21270948
2-(4-butyl-3-fluorophenyl)-5-hexylpyrimidine
CID 21270967
1-butyl-2-chloro-4-(4-ethoxyphenyl)benzene
CID 5218055
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-heptylbenzoate
CID 70392049
[4-(5-hexylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246962
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-chloro-4-nonylbenzoate
CID 21246723
[4-(5-heptylpyrimidin-2-yl)phenyl] 3-chloro-4-hexylbenzoate
CID 21246716
2,3-dichloro-5-(4-pentylphenyl)pyridine
CID 23190641

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine?
The IUPAC name of 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine (CID 19008089) is 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine.
What is the SMILES notation for 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine?
The canonical SMILES for 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine is CCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(Cl)c3)nc2)cc1Cl.
What is the InChIKey of 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine?
The InChIKey is NOOPOCKJHQFODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2/c1-3-5-7-9-19-11-13-21(15-24(19)27)23-17-29-26(30-18-23)22-14-12-20(25(28)16-22)10-8-6-4-2/h11-18H,3-10H2,1-2H3.
What are the key properties of 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine?
2,5-bis(3-chloro-4-pentylphenyl)pyrimidine has a molecular weight of 441.45 g/mol, XLogP of 8.58, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-chloro-4-pentylphenyl)pyrimidine is sourced from PubChem (CID 19008089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).