2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine

C27H31N7 — CID 118119388

IUPAC2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine
SMILESCCCCCCc1ccc(-c2nc(-c3ncc(C)c(C)n3)nc(-c3ncc(C)c(C)n3)n2)cc1
InChIInChI=1S/C27H31N7/c1-6-7-8-9-10-21-11-13-22(14-12-21)23-32-26(24-28-15-17(2)19(4)30-24)34-27(33-23)25-29-16-18(3)20(5)31-25/h11-16H,6-10H2,1-5H3
InChIKeyKLJZKLRIKIWQGV-UHFFFAOYSA-N
MW453.59 g/mol
LogP5.81
Rot. Bonds8

About 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine

2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine (PubChem CID 118119388) has the molecular formula C27H31N7 and a molecular weight of 453.59 g/mol. Its IUPAC name is 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine
PubChem CID118119388
Molecular FormulaC27H31N7
Molecular Weight453.59 g/mol
Exact Mass453.26
IUPAC Name2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine
SMILESCCCCCCc1ccc(-c2nc(-c3ncc(C)c(C)n3)nc(-c3ncc(C)c(C)n3)n2)cc1
InChIInChI=1S/C27H31N7/c1-6-7-8-9-10-21-11-13-22(14-12-21)23-32-26(24-28-15-17(2)19(4)30-24)34-27(33-23)25-29-16-18(3)20(5)31-25/h11-16H,6-10H2,1-5H3
InChIKeyKLJZKLRIKIWQGV-UHFFFAOYSA-N
XLogP5.81
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.59
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hexylphenyl)-4-methylpyrimidin-5-ol
CID 57239148
2,4-bis(4,5-dimethyl-2-pyridinyl)-6-(4-hexylphenyl)-1,3,5-triazine
CID 118119401
2-(3,5-dihexylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine;2-(4-dodecylphenyl)-4,6-bis(5-methylpyrimidin-2-yl)-1,3,5-triazine
CID 159204192
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine (CID 118119388) is 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine is CCCCCCc1ccc(-c2nc(-c3ncc(C)c(C)n3)nc(-c3ncc(C)c(C)n3)n2)cc1.
What is the InChIKey of 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine?
The InChIKey is KLJZKLRIKIWQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7/c1-6-7-8-9-10-21-11-13-22(14-12-21)23-32-26(24-28-15-17(2)19(4)30-24)34-27(33-23)25-29-16-18(3)20(5)31-25/h11-16H,6-10H2,1-5H3.
What are the key properties of 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine?
2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine has a molecular weight of 453.59 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4,5-dimethylpyrimidin-2-yl)-6-(4-hexylphenyl)-1,3,5-triazine is sourced from PubChem (CID 118119388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).