2-(4-dodecylphenyl)-5-heptoxypyrimidine

C29H46N2O — CID 19863100

IUPAC2-(4-dodecylphenyl)-5-heptoxypyrimidine
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(OCCCCCCC)cn2)cc1
InChIInChI=1S/C29H46N2O/c1-3-5-7-9-10-11-12-13-14-16-18-26-19-21-27(22-20-26)29-30-24-28(25-31-29)32-23-17-15-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyDHQONBWAIQGDCK-UHFFFAOYSA-N
MW438.70 g/mol
LogP8.96
Rot. Bonds19

About 2-(4-dodecylphenyl)-5-heptoxypyrimidine

2-(4-dodecylphenyl)-5-heptoxypyrimidine (PubChem CID 19863100) has the molecular formula C29H46N2O and a molecular weight of 438.70 g/mol. Its IUPAC name is 2-(4-dodecylphenyl)-5-heptoxypyrimidine.

Molecular Properties

Compound Name2-(4-dodecylphenyl)-5-heptoxypyrimidine
PubChem CID19863100
Molecular FormulaC29H46N2O
Molecular Weight438.70 g/mol
Exact Mass438.36
IUPAC Name2-(4-dodecylphenyl)-5-heptoxypyrimidine
SMILESCCCCCCCCCCCCc1ccc(-c2ncc(OCCCCCCC)cn2)cc1
InChIInChI=1S/C29H46N2O/c1-3-5-7-9-10-11-12-13-14-16-18-26-19-21-27(22-20-26)29-30-24-28(25-31-29)32-23-17-15-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3
InChIKeyDHQONBWAIQGDCK-UHFFFAOYSA-N
XLogP8.96
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 58.96
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
2-(4-decylphenyl)-5-dodecoxypyrimidine
CID 14533413
5-tridecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863107
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
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-dodecylphenyl)-5-heptoxypyrimidine?
The IUPAC name of 2-(4-dodecylphenyl)-5-heptoxypyrimidine (CID 19863100) is 2-(4-dodecylphenyl)-5-heptoxypyrimidine.
What is the SMILES notation for 2-(4-dodecylphenyl)-5-heptoxypyrimidine?
The canonical SMILES for 2-(4-dodecylphenyl)-5-heptoxypyrimidine is CCCCCCCCCCCCc1ccc(-c2ncc(OCCCCCCC)cn2)cc1.
What is the InChIKey of 2-(4-dodecylphenyl)-5-heptoxypyrimidine?
The InChIKey is DHQONBWAIQGDCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O/c1-3-5-7-9-10-11-12-13-14-16-18-26-19-21-27(22-20-26)29-30-24-28(25-31-29)32-23-17-15-8-6-4-2/h19-22,24-25H,3-18,23H2,1-2H3.
What are the key properties of 2-(4-dodecylphenyl)-5-heptoxypyrimidine?
2-(4-dodecylphenyl)-5-heptoxypyrimidine has a molecular weight of 438.70 g/mol, XLogP of 8.96, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dodecylphenyl)-5-heptoxypyrimidine is sourced from PubChem (CID 19863100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).