5-heptyl-2-hexoxypyrimidine

C17H30N2O — CID 102401723

IUPAC5-heptyl-2-hexoxypyrimidine
SMILESCCCCCCCc1cnc(OCCCCCC)nc1
InChIInChI=1S/C17H30N2O/c1-3-5-7-9-10-12-16-14-18-17(19-15-16)20-13-11-8-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyFZNHDMKOJOFSHV-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.95
Rot. Bonds12

About 5-heptyl-2-hexoxypyrimidine

5-heptyl-2-hexoxypyrimidine (PubChem CID 102401723) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is 5-heptyl-2-hexoxypyrimidine.

Molecular Properties

Compound Name5-heptyl-2-hexoxypyrimidine
PubChem CID102401723
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC Name5-heptyl-2-hexoxypyrimidine
SMILESCCCCCCCc1cnc(OCCCCCC)nc1
InChIInChI=1S/C17H30N2O/c1-3-5-7-9-10-12-16-14-18-17(19-15-16)20-13-11-8-6-4-2/h14-15H,3-13H2,1-2H3
InChIKeyFZNHDMKOJOFSHV-UHFFFAOYSA-N
XLogP4.95
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.95
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-hexoxy-5-hexylpyrimidine
CID 67907771
2-octoxypyrimidin-5-amine
CID 61145971
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(2,3-difluoro-4-heptoxyphenyl)-5-heptylpyrimidine
CID 19763062
2-(2-hexoxyphenyl)-5-octylpyrimidine
CID 19840010
2-dodecoxypyrimidine-5-carboxylic acid
CID 19979019
2,5-bis[5-(4-hexoxybutyl)-2-pyridinyl]pyrazine
CID 22412878
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
2-pentoxy-1,3,5-triazine
CID 68953481
5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
1-butyl-3,5-di(octacosoxy)benzene
CID 91381222
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-hexoxypyrimidine?
The IUPAC name of 5-heptyl-2-hexoxypyrimidine (CID 102401723) is 5-heptyl-2-hexoxypyrimidine.
What is the SMILES notation for 5-heptyl-2-hexoxypyrimidine?
The canonical SMILES for 5-heptyl-2-hexoxypyrimidine is CCCCCCCc1cnc(OCCCCCC)nc1.
What is the InChIKey of 5-heptyl-2-hexoxypyrimidine?
The InChIKey is FZNHDMKOJOFSHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-3-5-7-9-10-12-16-14-18-17(19-15-16)20-13-11-8-6-4-2/h14-15H,3-13H2,1-2H3.
What are the key properties of 5-heptyl-2-hexoxypyrimidine?
5-heptyl-2-hexoxypyrimidine has a molecular weight of 278.44 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-hexoxypyrimidine is sourced from PubChem (CID 102401723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).