5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine

C23H32N2O2 — CID 54209739

IUPAC5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine
SMILESC=CCCCCCCOc1ccc(-c2ncc(OC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C23H32N2O2/c1-4-6-7-8-9-10-15-26-21-13-11-20(12-14-21)23-24-16-22(17-25-23)27-18-19(3)5-2/h4,11-14,16-17,19H,1,5-10,15,18H2,2-3H3/t19-/m0/s1
InChIKeyPVCPQDJZLXDIQC-IBGZPJMESA-N
MW368.52 g/mol
LogP6.08
Rot. Bonds13

About 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine

5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine (PubChem CID 54209739) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine.

Molecular Properties

Compound Name5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine
PubChem CID54209739
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine
SMILESC=CCCCCCCOc1ccc(-c2ncc(OC[C@@H](C)CC)cn2)cc1
InChIInChI=1S/C23H32N2O2/c1-4-6-7-8-9-10-15-26-21-13-11-20(12-14-21)23-24-16-22(17-25-23)27-18-19(3)5-2/h4,11-14,16-17,19H,1,5-10,15,18H2,2-3H3/t19-/m0/s1
InChIKeyPVCPQDJZLXDIQC-IBGZPJMESA-N
XLogP6.08
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 56.08
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

2-(4-dec-9-enoxyphenyl)-5-(2-methylbutoxy)pyrimidine
CID 19834831
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 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine?
The IUPAC name of 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine (CID 54209739) is 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine.
What is the SMILES notation for 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine?
The canonical SMILES for 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine is C=CCCCCCCOc1ccc(-c2ncc(OC[C@@H](C)CC)cn2)cc1.
What is the InChIKey of 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine?
The InChIKey is PVCPQDJZLXDIQC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H32N2O2/c1-4-6-7-8-9-10-15-26-21-13-11-20(12-14-21)23-24-16-22(17-25-23)27-18-19(3)5-2/h4,11-14,16-17,19H,1,5-10,15,18H2,2-3H3/t19-/m0/s1.
What are the key properties of 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine?
5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine has a molecular weight of 368.52 g/mol, XLogP of 6.08, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-2-methylbutoxy]-2-(4-oct-7-enoxyphenyl)pyrimidine is sourced from PubChem (CID 54209739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).