5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine

C27H34N2 — CID 18647454

IUPAC5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)nc1
InChIInChI=1S/C27H34N2/c1-4-6-7-8-9-23-19-28-27(29-20-23)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(3)5-2/h10-17,19-21H,4-9,18H2,1-3H3/t21-/m0/s1
InChIKeyWLIJWOMIQQFGLQ-NRFANRHFSA-N
MW386.58 g/mol
LogP7.52
Rot. Bonds10

About 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine

5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine (PubChem CID 18647454) has the molecular formula C27H34N2 and a molecular weight of 386.58 g/mol. Its IUPAC name is 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
PubChem CID18647454
Molecular FormulaC27H34N2
Molecular Weight386.58 g/mol
Exact Mass386.27
IUPAC Name5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine
SMILESCCCCCCc1cnc(-c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)nc1
InChIInChI=1S/C27H34N2/c1-4-6-7-8-9-23-19-28-27(29-20-23)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(3)5-2/h10-17,19-21H,4-9,18H2,1-3H3/t21-/m0/s1
InChIKeyWLIJWOMIQQFGLQ-NRFANRHFSA-N
XLogP7.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 57.52
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

5-hexyl-2-[4-[4-(2-methylbutyl)phenyl]phenyl]pyrimidine
CID 19991105
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
2-[4-(8-methyldecyl)phenyl]-5-octylpyrimidine
CID 139803510
5-(9-methylundecyl)-2-(4-tridecylphenyl)pyrimidine
CID 139803508
5-(7-methylnonyl)-2-(4-undecylphenyl)pyrimidine
CID 139803515
5-(9-methylundecyl)-2-(4-undecylphenyl)pyrimidine
CID 139803495
2-[4-(8-methyldecyl)phenyl]-5-undecylpyrimidine
CID 139803548
2-[4-(9-methylundecyl)phenyl]-5-undecylpyrimidine
CID 139803447
2-[4-(7-methylnonyl)phenyl]-5-tridecylpyrimidine
CID 139803411
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine?
The IUPAC name of 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine (CID 18647454) is 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine.
What is the SMILES notation for 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine?
The canonical SMILES for 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine is CCCCCCc1cnc(-c2ccc(-c3ccc(C[C@@H](C)CC)cc3)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine?
The InChIKey is WLIJWOMIQQFGLQ-NRFANRHFSA-N. The full InChI is InChI=1S/C27H34N2/c1-4-6-7-8-9-23-19-28-27(29-20-23)26-16-14-25(15-17-26)24-12-10-22(11-13-24)18-21(3)5-2/h10-17,19-21H,4-9,18H2,1-3H3/t21-/m0/s1.
What are the key properties of 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine?
5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine has a molecular weight of 386.58 g/mol, XLogP of 7.52, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-[4-[(2S)-2-methylbutyl]phenyl]phenyl]pyrimidine is sourced from PubChem (CID 18647454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).