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

C24H34N2O4 — CID 14744809

IUPAC5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
SMILESCCCCCCCCOc1ncc(-c2ccc(OC[C@H]3COC(C)(C)O3)cc2)cn1
InChIInChI=1S/C24H34N2O4/c1-4-5-6-7-8-9-14-27-23-25-15-20(16-26-23)19-10-12-21(13-11-19)28-17-22-18-29-24(2,3)30-22/h10-13,15-16,22H,4-9,14,17-18H2,1-3H3/t22-/m0/s1
InChIKeyVQCHBCHQJTVLEG-QFIPXVFZSA-N
MW414.55 g/mol
LogP5.41
Rot. Bonds12

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

5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine (PubChem CID 14744809) has the molecular formula C24H34N2O4 and a molecular weight of 414.55 g/mol. Its IUPAC name is 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine.

Molecular Properties

Compound Name5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
PubChem CID14744809
Molecular FormulaC24H34N2O4
Molecular Weight414.55 g/mol
Exact Mass414.25
IUPAC Name5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine
SMILESCCCCCCCCOc1ncc(-c2ccc(OC[C@H]3COC(C)(C)O3)cc2)cn1
InChIInChI=1S/C24H34N2O4/c1-4-5-6-7-8-9-14-27-23-25-15-20(16-26-23)19-10-12-21(13-11-19)28-17-22-18-29-24(2,3)30-22/h10-13,15-16,22H,4-9,14,17-18H2,1-3H3/t22-/m0/s1
InChIKeyVQCHBCHQJTVLEG-QFIPXVFZSA-N
XLogP5.41
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-2-octylpyrimidine
CID 14744812
2-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-5-(4-hexylphenyl)pyrimidine
CID 57171526
2,2-dimethyl-4-[(4-methylphenoxy)methyl]-1,3-dioxolane
CID 66834871
ethyl-dimethyl-[6-[4-(2-octoxypyrimidin-5-yl)phenoxy]hexyl]silane
CID 18964605
5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridin-2-amine
CID 121350448
5-[4-(7-methyloctoxy)phenyl]-2-nonoxypyrimidine
CID 67864487
[4-(2-octoxypyrimidin-5-yl)phenyl] (4R,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 14669862
(4S)-2,2-dimethyl-4-[(4-phenoxyphenoxy)methyl]-1,3-dioxolane
CID 57225291
[dimethyl(trimethylsilylmethyl)silyl]methyl-[11-[5-(4-hexoxyphenyl)pyrimidin-2-yl]oxyundecyl]-dimethylsilane
CID 102334406
5-[4-(2-butoxy-3,3,3-trifluoropropoxy)phenyl]-2-nonoxypyrimidine
CID 22913395
[dimethyl-[11-[5-(4-octoxyphenyl)pyrimidin-2-yl]oxyundecyl]silyl]methyl-dimethyl-(trimethylsilylmethyl)silane
CID 102334408
4-[[4-[3-[4-(3-bromopropyl)phenoxy]propyl]phenoxy]methyl]-2,2-dimethyl-1,3-dioxolane
CID 67029043

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine?
The IUPAC name of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine (CID 14744809) is 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine.
What is the SMILES notation for 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine?
The canonical SMILES for 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine is CCCCCCCCOc1ncc(-c2ccc(OC[C@H]3COC(C)(C)O3)cc2)cn1.
What is the InChIKey of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine?
The InChIKey is VQCHBCHQJTVLEG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H34N2O4/c1-4-5-6-7-8-9-14-27-23-25-15-20(16-26-23)19-10-12-21(13-11-19)28-17-22-18-29-24(2,3)30-22/h10-13,15-16,22H,4-9,14,17-18H2,1-3H3/t22-/m0/s1.
What are the key properties of 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine?
5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine has a molecular weight of 414.55 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-octoxypyrimidine is sourced from PubChem (CID 14744809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).