2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine

C48H66N4O5 — CID 67869377

IUPAC2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc([C@H](O[C@@H](c3ccc(-c4ncc(CCCCCCCC)cn4)cc3)C3COC(C)(C)O3)C3COC(C)(C)O3)cc2)nc1
InChIInChI=1S/C48H66N4O5/c1-7-9-11-13-15-17-19-35-29-49-45(50-30-35)39-25-21-37(22-26-39)43(41-33-53-47(3,4)56-41)55-44(42-34-54-48(5,6)57-42)38-23-27-40(28-24-38)46-51-31-36(32-52-46)20-18-16-14-12-10-8-2/h21-32,41-44H,7-20,33-34H2,1-6H3/t41?,42?,43-,44-/m0/s1
InChIKeyGKEPPMFCYGYCRZ-HHRXABRNSA-N
MW779.08 g/mol
LogP11.51
Rot. Bonds22

About 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine

2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine (PubChem CID 67869377) has the molecular formula C48H66N4O5 and a molecular weight of 779.08 g/mol. Its IUPAC name is 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine.

Molecular Properties

Compound Name2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine
PubChem CID67869377
Molecular FormulaC48H66N4O5
Molecular Weight779.08 g/mol
Exact Mass778.50
IUPAC Name2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine
SMILESCCCCCCCCc1cnc(-c2ccc([C@H](O[C@@H](c3ccc(-c4ncc(CCCCCCCC)cn4)cc3)C3COC(C)(C)O3)C3COC(C)(C)O3)cc2)nc1
InChIInChI=1S/C48H66N4O5/c1-7-9-11-13-15-17-19-35-29-49-45(50-30-35)39-25-21-37(22-26-39)43(41-33-53-47(3,4)56-41)55-44(42-34-54-48(5,6)57-42)38-23-27-40(28-24-38)46-51-31-36(32-52-46)20-18-16-14-12-10-8-2/h21-32,41-44H,7-20,33-34H2,1-6H3/t41?,42?,43-,44-/m0/s1
InChIKeyGKEPPMFCYGYCRZ-HHRXABRNSA-N
XLogP11.51
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.08
LogP ≤ 511.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine with MolForge

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Related Compounds

2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
2-[4-(4-hexylphenyl)phenyl]-5-octylpyrimidine
CID 14178029
5-heptyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyrimidine
CID 19992784
5-hexyl-2-[4-(4-methylphenyl)phenyl]pyrimidine
CID 22090391

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine?
The IUPAC name of 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine (CID 67869377) is 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine.
What is the SMILES notation for 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine?
The canonical SMILES for 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine is CCCCCCCCc1cnc(-c2ccc([C@H](O[C@@H](c3ccc(-c4ncc(CCCCCCCC)cn4)cc3)C3COC(C)(C)O3)C3COC(C)(C)O3)cc2)nc1.
What is the InChIKey of 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine?
The InChIKey is GKEPPMFCYGYCRZ-HHRXABRNSA-N. The full InChI is InChI=1S/C48H66N4O5/c1-7-9-11-13-15-17-19-35-29-49-45(50-30-35)39-25-21-37(22-26-39)43(41-33-53-47(3,4)56-41)55-44(42-34-54-48(5,6)57-42)38-23-27-40(28-24-38)46-51-31-36(32-52-46)20-18-16-14-12-10-8-2/h21-32,41-44H,7-20,33-34H2,1-6H3/t41?,42?,43-,44-/m0/s1.
What are the key properties of 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine?
2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine has a molecular weight of 779.08 g/mol, XLogP of 11.51, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[(S)-(2,2-dimethyl-1,3-dioxolan-4-yl)-[4-(5-octylpyrimidin-2-yl)phenyl]methoxy]methyl]phenyl]-5-octylpyrimidine is sourced from PubChem (CID 67869377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).