2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine

C26H40N2O2S — CID 70437697

IUPAC2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(OSCC(C)CC)cc2)nc1
InChIInChI=1S/C26H40N2O2S/c1-4-6-7-8-9-10-11-12-13-18-29-25-19-27-26(28-20-25)23-14-16-24(17-15-23)30-31-21-22(3)5-2/h14-17,19-20,22H,4-13,18,21H2,1-3H3
InChIKeyRAAKLMNENWEVAT-UHFFFAOYSA-N
MW444.69 g/mol
LogP8.13
Rot. Bonds17

About 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine

2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine (PubChem CID 70437697) has the molecular formula C26H40N2O2S and a molecular weight of 444.69 g/mol. Its IUPAC name is 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine.

Molecular Properties

Compound Name2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine
PubChem CID70437697
Molecular FormulaC26H40N2O2S
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC Name2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine
SMILESCCCCCCCCCCCOc1cnc(-c2ccc(OSCC(C)CC)cc2)nc1
InChIInChI=1S/C26H40N2O2S/c1-4-6-7-8-9-10-11-12-13-18-29-25-19-27-26(28-20-25)23-14-16-24(17-15-23)30-31-21-22(3)5-2/h14-17,19-20,22H,4-13,18,21H2,1-3H3
InChIKeyRAAKLMNENWEVAT-UHFFFAOYSA-N
XLogP8.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
5-[(8S)-8-methyldecoxy]-2-[4-(4-nonylphenyl)phenyl]pyrimidine
CID 54351255
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
2-(4-dodecylphenyl)-5-heptoxypyrimidine
CID 19863100
2-(4-octylphenyl)-5-[8-[2-(4-octylphenyl)pyrimidin-5-yl]oxyoctoxy]pyrimidine
CID 86002094
5-dodecoxy-2-(4-hexylphenyl)pyrimidine
CID 14533375
5-tetradecoxy-2-(4-tridecylphenyl)pyrimidine
CID 19863112

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine?
The IUPAC name of 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine (CID 70437697) is 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine.
What is the SMILES notation for 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine?
The canonical SMILES for 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine is CCCCCCCCCCCOc1cnc(-c2ccc(OSCC(C)CC)cc2)nc1.
What is the InChIKey of 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine?
The InChIKey is RAAKLMNENWEVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O2S/c1-4-6-7-8-9-10-11-12-13-18-29-25-19-27-26(28-20-25)23-14-16-24(17-15-23)30-31-21-22(3)5-2/h14-17,19-20,22H,4-13,18,21H2,1-3H3.
What are the key properties of 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine?
2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine has a molecular weight of 444.69 g/mol, XLogP of 8.13, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutylsulfanyloxy)phenyl]-5-undecoxypyrimidine is sourced from PubChem (CID 70437697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).