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

C24H34N2O3 — CID 14744812

IUPAC5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
SMILESCCCCCCCCc1ncc(-c2ccc(OCC3COC(C)(C)O3)cc2)cn1
InChIInChI=1S/C24H34N2O3/c1-4-5-6-7-8-9-10-23-25-15-20(16-26-23)19-11-13-21(14-12-19)27-17-22-18-28-24(2,3)29-22/h11-16,22H,4-10,17-18H2,1-3H3
InChIKeyZQXJJOAHRXPNOT-UHFFFAOYSA-N
MW398.55 g/mol
LogP5.58
Rot. Bonds11

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

5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine (PubChem CID 14744812) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine.

Molecular Properties

Compound Name5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
PubChem CID14744812
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
SMILESCCCCCCCCc1ncc(-c2ccc(OCC3COC(C)(C)O3)cc2)cn1
InChIInChI=1S/C24H34N2O3/c1-4-5-6-7-8-9-10-23-25-15-20(16-26-23)19-11-13-21(14-12-19)27-17-22-18-28-24(2,3)29-22/h11-16,22H,4-10,17-18H2,1-3H3
InChIKeyZQXJJOAHRXPNOT-UHFFFAOYSA-N
XLogP5.58
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 55.58
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

2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
CID 14744809
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
5-[4-[4-(6-cyclopentylhexoxy)phenyl]phenyl]-2-heptylpyrimidine
CID 19083592
4-[(2-ethyl-4-tetradecylphenoxy)methyl]-2,2-dimethyl-1,3-dioxolane
CID 14256207
[4-[5-(4-hexylphenyl)pyrimidin-2-yl]phenyl] 2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 19039019
5-[4-[(4S)-4-methoxy-2,2-dimethyl-1,3-dioxolan-4-yl]phenyl]-2-octylpyrimidine
CID 150546163
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridin-2-amine
CID 121350448
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
5-(4-nonoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839963
5-(4-heptoxyphenyl)-2-[2-(4-propylcyclohexyl)ethyl]pyrimidine
CID 19839624
5-(4-decoxyphenyl)-2-[5-(2-ethoxyethoxy)pentyl]pyrimidine
CID 139657337

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine?
The IUPAC name of 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine (CID 14744812) is 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine.
What is the SMILES notation for 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine?
The canonical SMILES for 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine is CCCCCCCCc1ncc(-c2ccc(OCC3COC(C)(C)O3)cc2)cn1.
What is the InChIKey of 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine?
The InChIKey is ZQXJJOAHRXPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-4-5-6-7-8-9-10-23-25-15-20(16-26-23)19-11-13-21(14-12-19)27-17-22-18-28-24(2,3)29-22/h11-16,22H,4-10,17-18H2,1-3H3.
What are the key properties of 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine?
5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine has a molecular weight of 398.55 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine is sourced from PubChem (CID 14744812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).