5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine

C30H41N3 — CID 139626602

IUPAC5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)nc2)nc1
InChIInChI=1S/C30H41N3/c1-3-5-7-8-9-10-11-13-15-26-22-32-30(33-23-26)28-20-21-29(31-24-28)27-18-16-25(17-19-27)14-12-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyNDRIFNMLJPQFCR-UHFFFAOYSA-N
MW443.68 g/mol
LogP8.62
Rot. Bonds15

About 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine

5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine (PubChem CID 139626602) has the molecular formula C30H41N3 and a molecular weight of 443.68 g/mol. Its IUPAC name is 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
PubChem CID139626602
Molecular FormulaC30H41N3
Molecular Weight443.68 g/mol
Exact Mass443.33
IUPAC Name5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine
SMILESCCCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)nc2)nc1
InChIInChI=1S/C30H41N3/c1-3-5-7-8-9-10-11-13-15-26-22-32-30(33-23-26)28-20-21-29(31-24-28)27-18-16-25(17-19-27)14-12-6-4-2/h16-24H,3-15H2,1-2H3
InChIKeyNDRIFNMLJPQFCR-UHFFFAOYSA-N
XLogP8.62
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.68
LogP ≤ 58.62
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

2-[6-(4-heptylphenyl)-3-pyridinyl]-5-nonylpyrimidine
CID 86172683
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 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine (CID 139626602) is 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine is CCCCCCCCCCc1cnc(-c2ccc(-c3ccc(CCCCC)cc3)nc2)nc1.
What is the InChIKey of 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine?
The InChIKey is NDRIFNMLJPQFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N3/c1-3-5-7-8-9-10-11-13-15-26-22-32-30(33-23-26)28-20-21-29(31-24-28)27-18-16-25(17-19-27)14-12-6-4-2/h16-24H,3-15H2,1-2H3.
What are the key properties of 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine?
5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine has a molecular weight of 443.68 g/mol, XLogP of 8.62, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-[6-(4-pentylphenyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 139626602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).