2-(2-butoxyphenyl)-4-heptylpyrimidine

C21H30N2O — CID 54040696

IUPAC2-(2-butoxyphenyl)-4-heptylpyrimidine
SMILESCCCCCCCc1ccnc(-c2ccccc2OCCCC)n1
InChIInChI=1S/C21H30N2O/c1-3-5-7-8-9-12-18-15-16-22-21(23-18)19-13-10-11-14-20(19)24-17-6-4-2/h10-11,13-16H,3-9,12,17H2,1-2H3
InChIKeyLMCLJXSPWKFYJU-UHFFFAOYSA-N
MW326.48 g/mol
LogP5.84
Rot. Bonds11

About 2-(2-butoxyphenyl)-4-heptylpyrimidine

2-(2-butoxyphenyl)-4-heptylpyrimidine (PubChem CID 54040696) has the molecular formula C21H30N2O and a molecular weight of 326.48 g/mol. Its IUPAC name is 2-(2-butoxyphenyl)-4-heptylpyrimidine.

Molecular Properties

Compound Name2-(2-butoxyphenyl)-4-heptylpyrimidine
PubChem CID54040696
Molecular FormulaC21H30N2O
Molecular Weight326.48 g/mol
Exact Mass326.24
IUPAC Name2-(2-butoxyphenyl)-4-heptylpyrimidine
SMILESCCCCCCCc1ccnc(-c2ccccc2OCCCC)n1
InChIInChI=1S/C21H30N2O/c1-3-5-7-8-9-12-18-15-16-22-21(23-18)19-13-10-11-14-20(19)24-17-6-4-2/h10-11,13-16H,3-9,12,17H2,1-2H3
InChIKeyLMCLJXSPWKFYJU-UHFFFAOYSA-N
XLogP5.84
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.48
LogP ≤ 55.84
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

4-hexyl-2-pyrimidin-2-ylpyrimidine
CID 67173308
2-(4-hexoxyphenyl)-4-hexylpyrimidine
CID 70349513
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-heptyl-4-(2-nonoxyphenyl)pyrimidine
CID 19103426
N-[[2-(2-ethoxyphenyl)pyrimidin-4-yl]methyl]ethanamine
CID 115534303
[2-(2-methoxyphenyl)pyrimidin-4-yl]methanol
CID 62748662
4-methyl-2-(2-octoxyphenyl)pyridine
CID 158540184
4-nonadecylpyrimidin-2-amine
CID 141119145
1-octadecoxy-2-phenylbenzene
CID 70983974
2-[2-(2-octoxyphenyl)pyrimidin-4-yl]-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 59723041
2,6-didodecylpyridine
CID 90943274
1-heptyl-2-octadecoxybenzene
CID 139667653

Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyphenyl)-4-heptylpyrimidine?
The IUPAC name of 2-(2-butoxyphenyl)-4-heptylpyrimidine (CID 54040696) is 2-(2-butoxyphenyl)-4-heptylpyrimidine.
What is the SMILES notation for 2-(2-butoxyphenyl)-4-heptylpyrimidine?
The canonical SMILES for 2-(2-butoxyphenyl)-4-heptylpyrimidine is CCCCCCCc1ccnc(-c2ccccc2OCCCC)n1.
What is the InChIKey of 2-(2-butoxyphenyl)-4-heptylpyrimidine?
The InChIKey is LMCLJXSPWKFYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O/c1-3-5-7-8-9-12-18-15-16-22-21(23-18)19-13-10-11-14-20(19)24-17-6-4-2/h10-11,13-16H,3-9,12,17H2,1-2H3.
What are the key properties of 2-(2-butoxyphenyl)-4-heptylpyrimidine?
2-(2-butoxyphenyl)-4-heptylpyrimidine has a molecular weight of 326.48 g/mol, XLogP of 5.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyphenyl)-4-heptylpyrimidine is sourced from PubChem (CID 54040696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).