4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine

C24H36N2O — CID 70441655

IUPAC4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
SMILESCCCCCCCOc1ccc(-c2nccc(C(C)CCCCC)n2)cc1
InChIInChI=1S/C24H36N2O/c1-4-6-8-9-11-19-27-22-15-13-21(14-16-22)24-25-18-17-23(26-24)20(3)12-10-7-5-2/h13-18,20H,4-12,19H2,1-3H3
InChIKeyIEPXXUYSCHHIKT-UHFFFAOYSA-N
MW368.57 g/mol
LogP7.18
Rot. Bonds13

About 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine

4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine (PubChem CID 70441655) has the molecular formula C24H36N2O and a molecular weight of 368.57 g/mol. Its IUPAC name is 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine.

Molecular Properties

Compound Name4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
PubChem CID70441655
Molecular FormulaC24H36N2O
Molecular Weight368.57 g/mol
Exact Mass368.28
IUPAC Name4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine
SMILESCCCCCCCOc1ccc(-c2nccc(C(C)CCCCC)n2)cc1
InChIInChI=1S/C24H36N2O/c1-4-6-8-9-11-19-27-22-15-13-21(14-16-22)24-25-18-17-23(26-24)20(3)12-10-7-5-2/h13-18,20H,4-12,19H2,1-3H3
InChIKeyIEPXXUYSCHHIKT-UHFFFAOYSA-N
XLogP7.18
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 57.18
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

3-(4-butoxyphenyl)-6-octan-2-ylpyridazine;3-(4-heptoxyphenyl)-6-octan-2-ylpyridazine;3-(4-hexoxyphenyl)-6-octan-2-ylpyridazine;3-octan-2-yl-6-(4-octoxyphenyl)pyridazine;3-octan-2-yl-6-(4-pentoxyphenyl)pyridazine
CID 173405543
2-(4-hexoxyphenyl)-4-hexylpyrimidine
CID 70349513
[4-[4-(4-decan-2-ylpyrimidin-2-yl)phenyl]cyclohexyl] (2S,3S)-2-fluoro-3-methylpentanoate
CID 56633439
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
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
4-(4-tridecan-5-ylpyrimidin-2-yl)benzoic acid
CID 67941013

Frequently Asked Questions

What is the IUPAC name of 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine?
The IUPAC name of 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine (CID 70441655) is 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine.
What is the SMILES notation for 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine?
The canonical SMILES for 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine is CCCCCCCOc1ccc(-c2nccc(C(C)CCCCC)n2)cc1.
What is the InChIKey of 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine?
The InChIKey is IEPXXUYSCHHIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O/c1-4-6-8-9-11-19-27-22-15-13-21(14-16-22)24-25-18-17-23(26-24)20(3)12-10-7-5-2/h13-18,20H,4-12,19H2,1-3H3.
What are the key properties of 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine?
4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine has a molecular weight of 368.57 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-heptan-2-yl-2-(4-heptoxyphenyl)pyrimidine is sourced from PubChem (CID 70441655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).