2-(4-decylphenyl)-5-dodecoxypyrimidine

C32H52N2O — CID 14533413

IUPAC2-(4-decylphenyl)-5-dodecoxypyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCCC)cc2)nc1
InChIInChI=1S/C32H52N2O/c1-3-5-7-9-11-13-14-16-18-20-26-35-31-27-33-32(34-28-31)30-24-22-29(23-25-30)21-19-17-15-12-10-8-6-4-2/h22-25,27-28H,3-21,26H2,1-2H3
InChIKeyAZNUPRQPCHMFQG-UHFFFAOYSA-N
MW480.78 g/mol
LogP10.13
Rot. Bonds22

About 2-(4-decylphenyl)-5-dodecoxypyrimidine

2-(4-decylphenyl)-5-dodecoxypyrimidine (PubChem CID 14533413) has the molecular formula C32H52N2O and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-(4-decylphenyl)-5-dodecoxypyrimidine.

Molecular Properties

Compound Name2-(4-decylphenyl)-5-dodecoxypyrimidine
PubChem CID14533413
Molecular FormulaC32H52N2O
Molecular Weight480.78 g/mol
Exact Mass480.41
IUPAC Name2-(4-decylphenyl)-5-dodecoxypyrimidine
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCCC)cc2)nc1
InChIInChI=1S/C32H52N2O/c1-3-5-7-9-11-13-14-16-18-20-26-35-31-27-33-32(34-28-31)30-24-22-29(23-25-30)21-19-17-15-12-10-8-6-4-2/h22-25,27-28H,3-21,26H2,1-2H3
InChIKeyAZNUPRQPCHMFQG-UHFFFAOYSA-N
XLogP10.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 510.13
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-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112
2-(4-hexylphenyl)-5-undecoxypyrimidine
CID 14533374
5-dodecoxy-2-(4-dodecylphenyl)pyrimidine
CID 19863139
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
CID 139625203
2-(4-heptylphenyl)-5-[(4-hexylphenyl)methoxy]pyrimidine
CID 19992759
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436

Frequently Asked Questions

What is the IUPAC name of 2-(4-decylphenyl)-5-dodecoxypyrimidine?
The IUPAC name of 2-(4-decylphenyl)-5-dodecoxypyrimidine (CID 14533413) is 2-(4-decylphenyl)-5-dodecoxypyrimidine.
What is the SMILES notation for 2-(4-decylphenyl)-5-dodecoxypyrimidine?
The canonical SMILES for 2-(4-decylphenyl)-5-dodecoxypyrimidine is CCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCCC)cc2)nc1.
What is the InChIKey of 2-(4-decylphenyl)-5-dodecoxypyrimidine?
The InChIKey is AZNUPRQPCHMFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O/c1-3-5-7-9-11-13-14-16-18-20-26-35-31-27-33-32(34-28-31)30-24-22-29(23-25-30)21-19-17-15-12-10-8-6-4-2/h22-25,27-28H,3-21,26H2,1-2H3.
What are the key properties of 2-(4-decylphenyl)-5-dodecoxypyrimidine?
2-(4-decylphenyl)-5-dodecoxypyrimidine has a molecular weight of 480.78 g/mol, XLogP of 10.13, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-decylphenyl)-5-dodecoxypyrimidine is sourced from PubChem (CID 14533413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).