2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine

C25H36N2O2 — CID 19834831

IUPAC2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine
SMILESC=CCCCCCCCCOc1ccc(-c2ncc(OCC(C)CC)cn2)cc1
InChIInChI=1S/C25H36N2O2/c1-4-6-7-8-9-10-11-12-17-28-23-15-13-22(14-16-23)25-26-18-24(19-27-25)29-20-21(3)5-2/h4,13-16,18-19,21H,1,5-12,17,20H2,2-3H3
InChIKeyKWIHMDIGZWYCFC-UHFFFAOYSA-N
MW396.58 g/mol
LogP6.86
Rot. Bonds15

About 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine

2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine (PubChem CID 19834831) has the molecular formula C25H36N2O2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine.

Molecular Properties

Compound Name2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine
PubChem CID19834831
Molecular FormulaC25H36N2O2
Molecular Weight396.58 g/mol
Exact Mass396.28
IUPAC Name2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine
SMILESC=CCCCCCCCCOc1ccc(-c2ncc(OCC(C)CC)cn2)cc1
InChIInChI=1S/C25H36N2O2/c1-4-6-7-8-9-10-11-12-17-28-23-15-13-22(14-16-23)25-26-18-24(19-27-25)29-20-21(3)5-2/h4,13-16,18-19,21H,1,5-12,17,20H2,2-3H3
InChIKeyKWIHMDIGZWYCFC-UHFFFAOYSA-N
XLogP6.86
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine
CID 54209739
2-(4-dec-9-enoxyphenyl)-5-[4-(4-methylhexyl)phenyl]pyrimidine
CID 19834787
5-[4-(2-methylbutyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834812
5-[4-(6-methyloctyl)phenyl]-2-(4-non-8-enoxyphenyl)pyrimidine
CID 19834814
[4-[4-(2-methylbutoxy)phenyl]phenyl] 4-dec-9-enoxybenzoate
CID 67948265
(4-non-8-enoxyphenyl) 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 67948267
[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl] 4-hex-5-enoxybenzoate
CID 175207098
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
[4-(4-oct-7-enoxyphenyl)phenyl] 4-[(4S)-4-methylhexoxy]benzoate
CID 54008613
[4-(4-dec-9-enoxyphenyl)phenyl] 4-(4-methylhexoxy)benzoate
CID 67948468
(4-dec-9-enoxyphenyl) 4-[4-[(4S)-4-methylhexoxy]phenyl]benzoate
CID 54140837

Frequently Asked Questions

What is the IUPAC name of 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine?
The IUPAC name of 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine (CID 19834831) is 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine.
What is the SMILES notation for 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine?
The canonical SMILES for 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine is C=CCCCCCCCCOc1ccc(-c2ncc(OCC(C)CC)cn2)cc1.
What is the InChIKey of 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine?
The InChIKey is KWIHMDIGZWYCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O2/c1-4-6-7-8-9-10-11-12-17-28-23-15-13-22(14-16-23)25-26-18-24(19-27-25)29-20-21(3)5-2/h4,13-16,18-19,21H,1,5-12,17,20H2,2-3H3.
What are the key properties of 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine?
2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine has a molecular weight of 396.58 g/mol, XLogP of 6.86, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine is sourced from PubChem (CID 19834831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).