5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine

C27H41N3O — CID 139603840

IUPAC5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine
SMILESCCCCCCCOc1cnc(-c2ccc(C3CCC(CCCCC)CC3)nc2)nc1
InChIInChI=1S/C27H41N3O/c1-3-5-7-8-10-18-31-25-20-29-27(30-21-25)24-16-17-26(28-19-24)23-14-12-22(13-15-23)11-9-6-4-2/h16-17,19-23H,3-15,18H2,1-2H3
InChIKeyKWGZDPMKICIMCH-UHFFFAOYSA-N
MW423.65 g/mol
LogP7.74
Rot. Bonds13

About 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine

5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine (PubChem CID 139603840) has the molecular formula C27H41N3O and a molecular weight of 423.65 g/mol. Its IUPAC name is 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine
PubChem CID139603840
Molecular FormulaC27H41N3O
Molecular Weight423.65 g/mol
Exact Mass423.32
IUPAC Name5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine
SMILESCCCCCCCOc1cnc(-c2ccc(C3CCC(CCCCC)CC3)nc2)nc1
InChIInChI=1S/C27H41N3O/c1-3-5-7-8-10-18-31-25-20-29-27(30-21-25)24-16-17-26(28-19-24)23-14-12-22(13-15-23)11-9-6-4-2/h16-17,19-23H,3-15,18H2,1-2H3
InChIKeyKWGZDPMKICIMCH-UHFFFAOYSA-N
XLogP7.74
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.65
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-octylcyclohexyl)-5-(4-pentoxyphenyl)pyridine
CID 19859736
5-(7-cyclopropylheptoxy)-2-(4-nonoxyphenyl)pyrimidine
CID 14474617
5-(8-cyclopropyloctoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474626
5-(7-cyclopropylheptoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 14474619
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
2-[4-(8-cyclopentyloctoxy)phenyl]-5-nonoxypyrimidine
CID 19083480
5-decyl-2-[6-(4-propylcyclohexyl)-3-pyridinyl]pyrimidine
CID 139626585
5-(4-butylcyclohexyl)-2-(4-nonoxyphenyl)pyrimidine
CID 19839865
5-(4-ethylphenyl)-2-(4-heptylcyclohexyl)pyridine
CID 19859212
5-(4-hexylphenyl)-2-(4-octylcyclohexyl)pyridine
CID 19858862
5-heptoxy-2-[4-(4-hexylcyclohexyl)phenyl]pyridine
CID 139601512
2-[4-(6-cyclopropylhexoxy)phenyl]-5-decylpyrimidine
CID 14474593

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine (CID 139603840) is 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine is CCCCCCCOc1cnc(-c2ccc(C3CCC(CCCCC)CC3)nc2)nc1.
What is the InChIKey of 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine?
The InChIKey is KWGZDPMKICIMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41N3O/c1-3-5-7-8-10-18-31-25-20-29-27(30-21-25)24-16-17-26(28-19-24)23-14-12-22(13-15-23)11-9-6-4-2/h16-17,19-23H,3-15,18H2,1-2H3.
What are the key properties of 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine?
5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine has a molecular weight of 423.65 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-[6-(4-pentylcyclohexyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 139603840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).