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

C24H34N2O3 — CID 150546163

IUPAC5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine
SMILESCCCCCCCCc1ncc(-c2ccc([C@@]3(OC)COC(C)(C)O3)cc2)cn1
InChIInChI=1S/C24H34N2O3/c1-5-6-7-8-9-10-11-22-25-16-20(17-26-22)19-12-14-21(15-13-19)24(27-4)18-28-23(2,3)29-24/h12-17H,5-11,18H2,1-4H3/t24-/m1/s1
InChIKeyIGXKOAWUVZSRTR-XMMPIXPASA-N
MW398.55 g/mol
LogP5.63
Rot. Bonds10

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

5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine (PubChem CID 150546163) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine.

Molecular Properties

Compound Name5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine
PubChem CID150546163
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine
SMILESCCCCCCCCc1ncc(-c2ccc([C@@]3(OC)COC(C)(C)O3)cc2)cn1
InChIInChI=1S/C24H34N2O3/c1-5-6-7-8-9-10-11-22-25-16-20(17-26-22)19-12-14-21(15-13-19)24(27-4)18-28-23(2,3)29-24/h12-17H,5-11,18H2,1-4H3/t24-/m1/s1
InChIKeyIGXKOAWUVZSRTR-XMMPIXPASA-N
XLogP5.63
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4R)-4-[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl]-2,2-dimethyl-1,3-dioxolan-4-yl] hydrogen carbonate
CID 70353571
5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
CID 14744812
2-heptyl-5-[4-(5-heptylpyrimidin-2-yl)phenyl]pyrimidine
CID 102295566
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592
5-[3,5-bis[3-(4-methylphenyl)phenyl]phenyl]-2-octylpyrimidine
CID 59194506
butyl-[4-[2-[2-[4-[butyl(dimethyl)silyl]butyl]-4-(2-octylpyrimidin-5-yl)phenoxy]-5-(2-octylpyrimidin-5-yl)phenyl]butyl]-dimethylsilane
CID 67827040
methyl 4-[4-[2,4,5-tris(2-dodecylpyrimidin-5-yl)-3,6-bis[4-(4-methoxycarbonylphenyl)phenyl]phenyl]phenyl]benzoate
CID 132595452
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337
5-(3-fluoro-4-heptylphenyl)-2-heptylpyrimidine
CID 19008446
2-methyl-2-[(2-undecylphenoxy)methyl]oxirane
CID 101312376
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839624

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine?
The IUPAC name of 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine (CID 150546163) is 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine.
What is the SMILES notation for 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine?
The canonical SMILES for 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine is CCCCCCCCc1ncc(-c2ccc([C@@]3(OC)COC(C)(C)O3)cc2)cn1.
What is the InChIKey of 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine?
The InChIKey is IGXKOAWUVZSRTR-XMMPIXPASA-N. The full InChI is InChI=1S/C24H34N2O3/c1-5-6-7-8-9-10-11-22-25-16-20(17-26-22)19-12-14-21(15-13-19)24(27-4)18-28-23(2,3)29-24/h12-17H,5-11,18H2,1-4H3/t24-/m1/s1.
What are the key properties of 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine?
5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine has a molecular weight of 398.55 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine is sourced from PubChem (CID 150546163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).