2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine

C28H34N2O3 — CID 57171526

IUPAC2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2cnc(-c3ccc(OCC4COC(C)(C)O4)cc3)nc2)cc1
InChIInChI=1S/C28H34N2O3/c1-4-5-6-7-8-21-9-11-22(12-10-21)24-17-29-27(30-18-24)23-13-15-25(16-14-23)31-19-26-20-32-28(2,3)33-26/h9-18,26H,4-8,19-20H2,1-3H3
InChIKeyLELABLNGNZMCLQ-UHFFFAOYSA-N
MW446.59 g/mol
LogP6.46
Rot. Bonds10

About 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine

2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine (PubChem CID 57171526) has the molecular formula C28H34N2O3 and a molecular weight of 446.59 g/mol. Its IUPAC name is 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine.

Molecular Properties

Compound Name2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
PubChem CID57171526
Molecular FormulaC28H34N2O3
Molecular Weight446.59 g/mol
Exact Mass446.26
IUPAC Name2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
SMILESCCCCCCc1ccc(-c2cnc(-c3ccc(OCC4COC(C)(C)O4)cc3)nc2)cc1
InChIInChI=1S/C28H34N2O3/c1-4-5-6-7-8-21-9-11-22(12-10-21)24-17-29-27(30-18-24)23-13-15-25(16-14-23)31-19-26-20-32-28(2,3)33-26/h9-18,26H,4-8,19-20H2,1-3H3
InChIKeyLELABLNGNZMCLQ-UHFFFAOYSA-N
XLogP6.46
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
CID 14744812
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
CID 14744809
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207
4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 67029043
2-[(4-decylphenoxy)methyl]oxirane
CID 57169854
4-[3-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]propoxy]benzoic acid
CID 67087183
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
5-[4-(2-fluoropropoxy)phenyl]-2-(4-hexylphenyl)pyrimidine
CID 22161104
2-(4-dodecylphenyl)-5-[4-(2-fluoropropoxy)phenyl]pyrimidine
CID 22161164
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
2-(4-hexylphenyl)-5-[4-(3-methylpentoxy)phenyl]pyrimidine
CID 20805388

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine?
The IUPAC name of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine (CID 57171526) is 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine.
What is the SMILES notation for 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine?
The canonical SMILES for 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine is CCCCCCc1ccc(-c2cnc(-c3ccc(OCC4COC(C)(C)O4)cc3)nc2)cc1.
What is the InChIKey of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine?
The InChIKey is LELABLNGNZMCLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N2O3/c1-4-5-6-7-8-21-9-11-22(12-10-21)24-17-29-27(30-18-24)23-13-15-25(16-14-23)31-19-26-20-32-28(2,3)33-26/h9-18,26H,4-8,19-20H2,1-3H3.
What are the key properties of 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine?
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine has a molecular weight of 446.59 g/mol, XLogP of 6.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine is sourced from PubChem (CID 57171526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).