butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine

C31H50N2O — CID 158056138

IUPACbutane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
SMILESC=CCC.C=CCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.CCCC
InChIInChI=1S/C23H32N2O.C4H10.C4H8/c1-3-5-7-8-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-6-4-2;2*1-3-4-2/h4,13-16,18-19H,2-3,5-12,17H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3
InChIKeyFKBQDIDFKVYXPV-UHFFFAOYSA-N
MW466.75 g/mol
LogP9.78
Rot. Bonds15

About butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine

butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine (PubChem CID 158056138) has the molecular formula C31H50N2O and a molecular weight of 466.75 g/mol. Its IUPAC name is butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Namebutane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
PubChem CID158056138
Molecular FormulaC31H50N2O
Molecular Weight466.75 g/mol
Exact Mass466.39
IUPAC Namebutane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine
SMILESC=CCC.C=CCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.CCCC
InChIInChI=1S/C23H32N2O.C4H10.C4H8/c1-3-5-7-8-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-6-4-2;2*1-3-4-2/h4,13-16,18-19H,2-3,5-12,17H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3
InChIKeyFKBQDIDFKVYXPV-UHFFFAOYSA-N
XLogP9.78
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-octyl-2-[4-[3-[4-[4-[3-[4-(5-octylpyrimidin-2-yl)phenoxy]propoxy]phenyl]phenoxy]propoxy]phenyl]pyrimidine
CID 177473133
5-hexyl-2-(4-octoxyphenyl)pyrimidine
CID 3126246
2-(4-butoxyphenyl)-5-octylpyrimidine;hexane;propane
CID 159870433
[4-(5-octylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54411583
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-hex-5-enoxybenzoate
CID 54566949
5-dodecyl-2-[4-[7-[4-(4-methoxyphenyl)phenoxy]heptoxy]phenyl]pyrimidine
CID 101389070
2-[4-[(Z)-non-5-enoxy]phenyl]-5-octylpyrimidine
CID 70269690
2-(4-non-5-enoxyphenyl)-5-nonylpyrimidine
CID 54280383
5-octyl-2-(4-undec-7-enoxyphenyl)pyrimidine
CID 54210140
2-(4-butoxyphenyl)-5-octylpyrimidine;trifluoroborane;fluoride
CID 158372966
5-decyl-2-[4-(2-methoxyethoxy)phenyl]pyrimidine
CID 19891536
5-decyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine;5-nonyl-2-[4-(2-propoxyethoxy)phenyl]pyrimidine
CID 161112053

Frequently Asked Questions

What is the IUPAC name of butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine?
The IUPAC name of butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine (CID 158056138) is butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine.
What is the SMILES notation for butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine?
The canonical SMILES for butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine is C=CCC.C=CCCCOc1ccc(-c2ncc(CCCCCCCC)cn2)cc1.CCCC.
What is the InChIKey of butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine?
The InChIKey is FKBQDIDFKVYXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O.C4H10.C4H8/c1-3-5-7-8-9-10-12-20-18-24-23(25-19-20)21-13-15-22(16-14-21)26-17-11-6-4-2;2*1-3-4-2/h4,13-16,18-19H,2-3,5-12,17H2,1H3;3-4H2,1-2H3;3H,1,4H2,2H3.
What are the key properties of butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine?
butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine has a molecular weight of 466.75 g/mol, XLogP of 9.78, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butane;but-1-ene;5-octyl-2-(4-pent-4-enoxyphenyl)pyrimidine is sourced from PubChem (CID 158056138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).