2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine

C31H34N2O2 — CID 19386221

IUPAC2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3cccc(OCc4ccccc4)c3)cn2)cc1
InChIInChI=1S/C31H34N2O2/c1-2-3-4-5-6-10-20-34-29-18-16-26(17-19-29)31-32-22-28(23-33-31)27-14-11-15-30(21-27)35-24-25-12-8-7-9-13-25/h7-9,11-19,21-23H,2-6,10,20,24H2,1H3
InChIKeyCQDASESXIFADGT-UHFFFAOYSA-N
MW466.63 g/mol
LogP8.13
Rot. Bonds13

About 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine

2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine (PubChem CID 19386221) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine.

Molecular Properties

Compound Name2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
PubChem CID19386221
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine
SMILESCCCCCCCCOc1ccc(-c2ncc(-c3cccc(OCc4ccccc4)c3)cn2)cc1
InChIInChI=1S/C31H34N2O2/c1-2-3-4-5-6-10-20-34-29-18-16-26(17-19-29)31-32-22-28(23-33-31)27-14-11-15-30(21-27)35-24-25-12-8-7-9-13-25/h7-9,11-19,21-23H,2-6,10,20,24H2,1H3
InChIKeyCQDASESXIFADGT-UHFFFAOYSA-N
XLogP8.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230
2-(4-hexoxyphenyl)-5-(10-phenoxydecoxy)pyrimidine
CID 102143365
2-(4-decoxyphenyl)-6-phenylmethoxynaphthalene
CID 139782099
2,5-bis(4-hexoxyphenyl)pyrimidine
CID 23167568
5-octyl-2-[4-[6-[3-[6-[4-(5-octylpyrimidin-2-yl)phenoxy]hexoxy]phenoxy]hexoxy]phenyl]pyrimidine
CID 101382006
5-[3-[(3-butyloxiran-2-yl)methoxy]phenyl]-2-(4-octoxyphenyl)pyrimidine
CID 19386200
2-[4-[(4-hexoxyphenyl)methoxy]phenyl]-5-nonylpyrimidine
CID 21288728
4-[5-(4-nonoxyphenyl)pyrimidin-2-yl]phenol
CID 137234830
1-(3-decoxyphenyl)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrole
CID 22387511
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
phenoxymethylbenzene;tetradecane
CID 175006528
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748

Frequently Asked Questions

What is the IUPAC name of 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine?
The IUPAC name of 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine (CID 19386221) is 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine.
What is the SMILES notation for 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine?
The canonical SMILES for 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine is CCCCCCCCOc1ccc(-c2ncc(-c3cccc(OCc4ccccc4)c3)cn2)cc1.
What is the InChIKey of 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine?
The InChIKey is CQDASESXIFADGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-2-3-4-5-6-10-20-34-29-18-16-26(17-19-29)31-32-22-28(23-33-31)27-14-11-15-30(21-27)35-24-25-12-8-7-9-13-25/h7-9,11-19,21-23H,2-6,10,20,24H2,1H3.
What are the key properties of 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine?
2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine has a molecular weight of 466.63 g/mol, XLogP of 8.13, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-octoxyphenyl)-5-(3-phenylmethoxyphenyl)pyrimidine is sourced from PubChem (CID 19386221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).