2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine

C31H43N3 — CID 86172683

IUPAC2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCCCC)cc3)nc2)nc1
InChIInChI=1S/C31H43N3/c1-3-5-7-9-10-12-14-16-27-23-33-31(34-24-27)29-21-22-30(32-25-29)28-19-17-26(18-20-28)15-13-11-8-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyTZXKXKMMNPSUGA-UHFFFAOYSA-N
MW457.71 g/mol
LogP9.01
Rot. Bonds16

About 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine

2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine (PubChem CID 86172683) has the molecular formula C31H43N3 and a molecular weight of 457.71 g/mol. Its IUPAC name is 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine.

Molecular Properties

Compound Name2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
PubChem CID86172683
Molecular FormulaC31H43N3
Molecular Weight457.71 g/mol
Exact Mass457.35
IUPAC Name2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
SMILESCCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCCCC)cc3)nc2)nc1
InChIInChI=1S/C31H43N3/c1-3-5-7-9-10-12-14-16-27-23-33-31(34-24-27)29-21-22-30(32-25-29)28-19-17-26(18-20-28)15-13-11-8-6-4-2/h17-25H,3-16H2,1-2H3
InChIKeyTZXKXKMMNPSUGA-UHFFFAOYSA-N
XLogP9.01
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.71
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
CID 139626602
2-[6-(4-butylphenyl)-3-pyridinyl]-5-hexylpyrimidine
CID 86172659
5-octyl-2-[4-(5-octyl-2-pyridinyl)phenyl]pyrimidine
CID 139621541
5-decyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139626597
5-decyl-2-[4-(5-heptyl-2-pyridinyl)phenyl]pyrimidine
CID 139621535
5-heptyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139621561
5-heptyl-2-[4-(5-nonyl-2-pyridinyl)phenyl]pyrimidine
CID 139621543
5-heptyl-2-[6-[4-(4-methylpentyl)phenyl]-3-pyridinyl]pyrimidine
CID 139603867
5-pentyl-2-[4-(5-pentyl-2-pyridinyl)phenyl]pyrimidine
CID 139621534
5-hexyl-2-[6-(4-octylphenyl)-3-pyridinyl]pyridine
CID 139839622
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine?
The IUPAC name of 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine (CID 86172683) is 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine.
What is the SMILES notation for 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine?
The canonical SMILES for 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine is CCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCCCC)cc3)nc2)nc1.
What is the InChIKey of 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine?
The InChIKey is TZXKXKMMNPSUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N3/c1-3-5-7-9-10-12-14-16-27-23-33-31(34-24-27)29-21-22-30(32-25-29)28-19-17-26(18-20-28)15-13-11-8-6-4-2/h17-25H,3-16H2,1-2H3.
What are the key properties of 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine?
2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine has a molecular weight of 457.71 g/mol, XLogP of 9.01, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine is sourced from PubChem (CID 86172683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).