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

C26H31ClN2 — CID 19007988

IUPAC2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(Cl)c3)nc2)cc1
InChIInChI=1S/C26H31ClN2/c1-3-5-7-9-20-11-13-21(14-12-20)24-18-28-26(29-19-24)23-16-15-22(25(27)17-23)10-8-6-4-2/h11-19H,3-10H2,1-2H3
InChIKeyWQTZXRHWZYTORV-UHFFFAOYSA-N
MW407.00 g/mol
LogP7.93
Rot. Bonds10

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

2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine (PubChem CID 19007988) has the molecular formula C26H31ClN2 and a molecular weight of 407.00 g/mol. Its IUPAC name is 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
PubChem CID19007988
Molecular FormulaC26H31ClN2
Molecular Weight407.00 g/mol
Exact Mass406.22
IUPAC Name2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine
SMILESCCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(Cl)c3)nc2)cc1
InChIInChI=1S/C26H31ClN2/c1-3-5-7-9-20-11-13-21(14-12-20)24-18-28-26(29-19-24)23-16-15-22(25(27)17-23)10-8-6-4-2/h11-19H,3-10H2,1-2H3
InChIKeyWQTZXRHWZYTORV-UHFFFAOYSA-N
XLogP7.93
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.00
LogP ≤ 57.93
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

2,5-bis(3-chloro-4-pentylphenyl)pyrimidine
CID 19008089
2-(3-fluoro-4-pentylphenyl)-5-(4-heptylphenyl)pyrimidine
CID 21270905
2-chloro-1-heptyl-4-(4-pentylphenyl)benzene
CID 67842492
2,3-dichloro-5-(4-pentylphenyl)pyridine
CID 23190641
2-(4-pentylphenyl)-5-phenylpyrimidine
CID 71339223
2-(1,3-benzodioxol-5-yl)-5-(4-octylphenyl)pyrimidine
CID 139652750
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
2-(4-fluorophenyl)-5-(4-hexylphenyl)pyrimidine
CID 22089512
4-[5-(4-decylphenyl)pyrimidin-2-yl]benzenethiol
CID 154261504
4-[5-(4-decylphenyl)pyrimidin-2-yl]phenol
CID 135584460
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine?
The IUPAC name of 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine (CID 19007988) is 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine.
What is the SMILES notation for 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine?
The canonical SMILES for 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine is CCCCCc1ccc(-c2cnc(-c3ccc(CCCCC)c(Cl)c3)nc2)cc1.
What is the InChIKey of 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine?
The InChIKey is WQTZXRHWZYTORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN2/c1-3-5-7-9-20-11-13-21(14-12-20)24-18-28-26(29-19-24)23-16-15-22(25(27)17-23)10-8-6-4-2/h11-19H,3-10H2,1-2H3.
What are the key properties of 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine?
2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine has a molecular weight of 407.00 g/mol, XLogP of 7.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-pentylphenyl)-5-(4-pentylphenyl)pyrimidine is sourced from PubChem (CID 19007988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).