5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine

C44H35N7O — CID 57090633

IUPAC5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine
SMILESCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2cncnc2)c(C)n1
InChIInChI=1S/C44H35N7O/c1-31-25-41(42(32(2)47-31)35-27-45-30-46-28-35)52-29-33-23-24-39(34-15-7-3-8-16-34)40(26-33)43-48-50-51(49-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-28,30H,29H2,1-2H3
InChIKeyWYRALLATLGGPHM-UHFFFAOYSA-N
MW677.81 g/mol
LogP8.90
Rot. Bonds10

About 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine

5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine (PubChem CID 57090633) has the molecular formula C44H35N7O and a molecular weight of 677.81 g/mol. Its IUPAC name is 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine
PubChem CID57090633
Molecular FormulaC44H35N7O
Molecular Weight677.81 g/mol
Exact Mass677.29
IUPAC Name5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine
SMILESCc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2cncnc2)c(C)n1
InChIInChI=1S/C44H35N7O/c1-31-25-41(42(32(2)47-31)35-27-45-30-46-28-35)52-29-33-23-24-39(34-15-7-3-8-16-34)40(26-33)43-48-50-51(49-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-28,30H,29H2,1-2H3
InChIKeyWYRALLATLGGPHM-UHFFFAOYSA-N
XLogP8.90
TPSA91.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine?
The IUPAC name of 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine (CID 57090633) is 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine.
What is the SMILES notation for 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine?
The canonical SMILES for 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine is Cc1cc(OCc2ccc(-c3ccccc3)c(-c3nnn(C(c4ccccc4)(c4ccccc4)c4ccccc4)n3)c2)c(-c2cncnc2)c(C)n1.
What is the InChIKey of 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine?
The InChIKey is WYRALLATLGGPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N7O/c1-31-25-41(42(32(2)47-31)35-27-45-30-46-28-35)52-29-33-23-24-39(34-15-7-3-8-16-34)40(26-33)43-48-50-51(49-43)44(36-17-9-4-10-18-36,37-19-11-5-12-20-37)38-21-13-6-14-22-38/h3-28,30H,29H2,1-2H3.
What are the key properties of 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine?
5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine has a molecular weight of 677.81 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethyl-4-[[4-phenyl-3-(2-trityltetrazol-5-yl)phenyl]methoxy]-3-pyridinyl]pyrimidine is sourced from PubChem (CID 57090633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).