2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine

C32H52N2O — CID 139625203

IUPAC2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCC(C)C)cc2)nc1
InChIInChI=1S/C32H52N2O/c1-4-5-6-7-8-9-12-15-18-25-35-31-26-33-32(34-27-31)30-23-21-29(22-24-30)20-17-14-11-10-13-16-19-28(2)3/h21-24,26-28H,4-20,25H2,1-3H3
InChIKeyGBTIPPKNJAYHDC-UHFFFAOYSA-N
MW480.78 g/mol
LogP9.98
Rot. Bonds21

About 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine

2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine (PubChem CID 139625203) has the molecular formula C32H52N2O and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine.

Molecular Properties

Compound Name2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
PubChem CID139625203
Molecular FormulaC32H52N2O
Molecular Weight480.78 g/mol
Exact Mass480.41
IUPAC Name2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCC(C)C)cc2)nc1
InChIInChI=1S/C32H52N2O/c1-4-5-6-7-8-9-12-15-18-25-35-31-26-33-32(34-27-31)30-23-21-29(22-24-30)20-17-14-11-10-13-16-19-28(2)3/h21-24,26-28H,4-20,25H2,1-3H3
InChIKeyGBTIPPKNJAYHDC-UHFFFAOYSA-N
XLogP9.98
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.98
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
5-heptoxy-2-(4-pentylphenyl)pyrimidine
CID 19840016
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-decoxy-2-[4-(6-fluoroheptyl)phenyl]pyrimidine
CID 22358436
2-(4-hexylphenyl)-5-(9-methyldecyl)pyrimidine
CID 139803492

Frequently Asked Questions

What is the IUPAC name of 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine?
The IUPAC name of 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine (CID 139625203) is 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine.
What is the SMILES notation for 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine?
The canonical SMILES for 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine is CCCCCCCCCCCOc1cnc(-c2ccc(CCCCCCCCC(C)C)cc2)nc1.
What is the InChIKey of 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine?
The InChIKey is GBTIPPKNJAYHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H52N2O/c1-4-5-6-7-8-9-12-15-18-25-35-31-26-33-32(34-27-31)30-23-21-29(22-24-30)20-17-14-11-10-13-16-19-28(2)3/h21-24,26-28H,4-20,25H2,1-3H3.
What are the key properties of 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine?
2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine has a molecular weight of 480.78 g/mol, XLogP of 9.98, 21 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(9-methyldecyl)phenyl]-5-undecoxypyrimidine is sourced from PubChem (CID 139625203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).