[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate

C28H32N2O4 — CID 19039019

IUPAC[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCc1ccc(-c2cnc(-c3ccc(OC(=O)C4COC(C)(C)O4)cc3)nc2)cc1
InChIInChI=1S/C28H32N2O4/c1-4-5-6-7-8-20-9-11-21(12-10-20)23-17-29-26(30-18-23)22-13-15-24(16-14-22)33-27(31)25-19-32-28(2,3)34-25/h9-18,25H,4-8,19H2,1-3H3
InChIKeyUGLBQDFZLUOKBS-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.99
Rot. Bonds9

About [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate

[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 19039019) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Name[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
PubChem CID19039019
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
SMILESCCCCCCc1ccc(-c2cnc(-c3ccc(OC(=O)C4COC(C)(C)O4)cc3)nc2)cc1
InChIInChI=1S/C28H32N2O4/c1-4-5-6-7-8-20-9-11-21(12-10-20)23-17-29-26(30-18-23)22-13-15-24(16-14-22)33-27(31)25-19-32-28(2,3)34-25/h9-18,25H,4-8,19H2,1-3H3
InChIKeyUGLBQDFZLUOKBS-UHFFFAOYSA-N
XLogP5.99
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
[4-[4-(5-hexylpyrimidin-2-yl)phenyl]phenyl] oxolane-2-carboxylate
CID 59933315
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylpentanoate
CID 19866194
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-methyloxirane-2-carboxylate
CID 54484152
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate
CID 70353571
[4-[2-(4-decylphenyl)pyrimidin-5-yl]phenyl] 2-fluoro-2-methylhexanoate
CID 139623279
[4-[2-(4-nonylphenyl)pyrimidin-5-yl]phenyl] 3-methylhexanoate
CID 19866276
[4-(5-octylpyrimidin-2-yl)phenyl] (2S)-4-butyl-2-methyl-5-oxooxolane-2-carboxylate
CID 59978303
[4-(5-octylpyrimidin-2-yl)phenyl] (2R,3R)-3-propyloxirane-2-carboxylate
CID 139647567
5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
CID 14744812
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate (CID 19039019) is [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate is CCCCCCc1ccc(-c2cnc(-c3ccc(OC(=O)C4COC(C)(C)O4)cc3)nc2)cc1.
What is the InChIKey of [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is UGLBQDFZLUOKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-4-5-6-7-8-20-9-11-21(12-10-20)23-17-29-26(30-18-23)22-13-15-24(16-14-22)33-27(31)25-19-32-28(2,3)34-25/h9-18,25H,4-8,19H2,1-3H3.
What are the key properties of [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate?
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 460.57 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 19039019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).