5-heptoxy-2-(4-pentylphenyl)pyrimidine

C22H32N2O — CID 19840016

IUPAC5-heptoxy-2-(4-pentylphenyl)pyrimidine
SMILESCCCCCCCOc1cnc(-c2ccc(CCCCC)cc2)nc1
InChIInChI=1S/C22H32N2O/c1-3-5-7-8-10-16-25-21-17-23-22(24-18-21)20-14-12-19(13-15-20)11-9-6-4-2/h12-15,17-18H,3-11,16H2,1-2H3
InChIKeyWXSOUFDDDHDWPT-UHFFFAOYSA-N
MW340.51 g/mol
LogP6.23
Rot. Bonds12

About 5-heptoxy-2-(4-pentylphenyl)pyrimidine

5-heptoxy-2-(4-pentylphenyl)pyrimidine (PubChem CID 19840016) has the molecular formula C22H32N2O and a molecular weight of 340.51 g/mol. Its IUPAC name is 5-heptoxy-2-(4-pentylphenyl)pyrimidine.

Molecular Properties

Compound Name5-heptoxy-2-(4-pentylphenyl)pyrimidine
PubChem CID19840016
Molecular FormulaC22H32N2O
Molecular Weight340.51 g/mol
Exact Mass340.25
IUPAC Name5-heptoxy-2-(4-pentylphenyl)pyrimidine
SMILESCCCCCCCOc1cnc(-c2ccc(CCCCC)cc2)nc1
InChIInChI=1S/C22H32N2O/c1-3-5-7-8-10-16-25-21-17-23-22(24-18-21)20-14-12-19(13-15-20)11-9-6-4-2/h12-15,17-18H,3-11,16H2,1-2H3
InChIKeyWXSOUFDDDHDWPT-UHFFFAOYSA-N
XLogP6.23
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 56.23
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
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
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 5-heptoxy-2-(4-pentylphenyl)pyrimidine?
The IUPAC name of 5-heptoxy-2-(4-pentylphenyl)pyrimidine (CID 19840016) is 5-heptoxy-2-(4-pentylphenyl)pyrimidine.
What is the SMILES notation for 5-heptoxy-2-(4-pentylphenyl)pyrimidine?
The canonical SMILES for 5-heptoxy-2-(4-pentylphenyl)pyrimidine is CCCCCCCOc1cnc(-c2ccc(CCCCC)cc2)nc1.
What is the InChIKey of 5-heptoxy-2-(4-pentylphenyl)pyrimidine?
The InChIKey is WXSOUFDDDHDWPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O/c1-3-5-7-8-10-16-25-21-17-23-22(24-18-21)20-14-12-19(13-15-20)11-9-6-4-2/h12-15,17-18H,3-11,16H2,1-2H3.
What are the key properties of 5-heptoxy-2-(4-pentylphenyl)pyrimidine?
5-heptoxy-2-(4-pentylphenyl)pyrimidine has a molecular weight of 340.51 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-2-(4-pentylphenyl)pyrimidine is sourced from PubChem (CID 19840016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).