5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine

C24H29BrN2O — CID 139665367

IUPAC5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
SMILESCCCCCCCCCCOc1ccc2cc(-c3ncc(Br)cn3)ccc2c1
InChIInChI=1S/C24H29BrN2O/c1-2-3-4-5-6-7-8-9-14-28-23-13-12-19-15-21(11-10-20(19)16-23)24-26-17-22(25)18-27-24/h10-13,15-18H,2-9,14H2,1H3
InChIKeySKICRBUNRNNFHS-UHFFFAOYSA-N
MW441.41 g/mol
LogP7.58
Rot. Bonds11

About 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine

5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine (PubChem CID 139665367) has the molecular formula C24H29BrN2O and a molecular weight of 441.41 g/mol. Its IUPAC name is 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
PubChem CID139665367
Molecular FormulaC24H29BrN2O
Molecular Weight441.41 g/mol
Exact Mass440.15
IUPAC Name5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine
SMILESCCCCCCCCCCOc1ccc2cc(-c3ncc(Br)cn3)ccc2c1
InChIInChI=1S/C24H29BrN2O/c1-2-3-4-5-6-7-8-9-14-28-23-13-12-19-15-21(11-10-20(19)16-23)24-26-17-22(25)18-27-24/h10-13,15-18H,2-9,14H2,1H3
InChIKeySKICRBUNRNNFHS-UHFFFAOYSA-N
XLogP7.58
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.41
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
5-bromo-2-(4-octoxyphenyl)pyrimidine;(4-octoxyphenyl)boronic acid
CID 67573265
2-[6-(2-butoxyethoxy)naphthalen-2-yl]pyrimidin-5-ol
CID 19076962
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
1,3,6,8-tetrakis(6-hexoxynaphthalen-2-yl)pyrene
CID 102054330
5-dodecoxy-2-(4-methylphenyl)pyrimidine
CID 18716574
5-(6-decoxynaphthalen-2-yl)-2-hexyl-1,3-thiazole
CID 23354778

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine?
The IUPAC name of 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine (CID 139665367) is 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine is CCCCCCCCCCOc1ccc2cc(-c3ncc(Br)cn3)ccc2c1.
What is the InChIKey of 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine?
The InChIKey is SKICRBUNRNNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrN2O/c1-2-3-4-5-6-7-8-9-14-28-23-13-12-19-15-21(11-10-20(19)16-23)24-26-17-22(25)18-27-24/h10-13,15-18H,2-9,14H2,1H3.
What are the key properties of 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine?
5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine has a molecular weight of 441.41 g/mol, XLogP of 7.58, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(6-decoxynaphthalen-2-yl)pyrimidine is sourced from PubChem (CID 139665367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).