[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate

C29H44N2O3 — CID 23180791

IUPAC[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)CCC(C)CC)cc2)nc1
InChIInChI=1S/C29H44N2O3/c1-4-6-7-8-9-10-11-12-13-14-21-33-27-22-30-29(31-23-27)25-16-18-26(19-17-25)34-28(32)20-15-24(3)5-2/h16-19,22-24H,4-15,20-21H2,1-3H3
InChIKeyCRIVGVLOMWDGRL-UHFFFAOYSA-N
MW468.68 g/mol
LogP8.18
Rot. Bonds18

About [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate

[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate (PubChem CID 23180791) has the molecular formula C29H44N2O3 and a molecular weight of 468.68 g/mol. Its IUPAC name is [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate.

Molecular Properties

Compound Name[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
PubChem CID23180791
Molecular FormulaC29H44N2O3
Molecular Weight468.68 g/mol
Exact Mass468.34
IUPAC Name[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
SMILESCCCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)CCC(C)CC)cc2)nc1
InChIInChI=1S/C29H44N2O3/c1-4-6-7-8-9-10-11-12-13-14-21-33-27-22-30-29(31-23-27)25-16-18-26(19-17-25)34-28(32)20-15-24(3)5-2/h16-19,22-24H,4-15,20-21H2,1-3H3
InChIKeyCRIVGVLOMWDGRL-UHFFFAOYSA-N
XLogP8.18
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.68
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[2-(4-heptoxyphenyl)pyrimidin-5-yl]phenyl] 5-methylheptanoate
CID 19866253
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
[4-[2-(4-butylphenyl)pyrimidin-5-yl]phenyl] 4-methylhexanoate
CID 19866302
5-(6-methyloctoxy)-2-(4-octoxyphenyl)pyrimidine
CID 19869285
5-(8-methyldecoxy)-2-(4-octoxyphenyl)pyrimidine
CID 14496398
[4-(5-nonoxy-2-pyridinyl)phenyl] 6-methyloctanoate
CID 23181048
bis[4-(5-undecylpyrimidin-2-yl)phenyl] (3R)-3-methylhexanedioate
CID 139687508
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866

Frequently Asked Questions

What is the IUPAC name of [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate?
The IUPAC name of [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate (CID 23180791) is [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate.
What is the SMILES notation for [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate?
The canonical SMILES for [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate is CCCCCCCCCCCCOc1cnc(-c2ccc(OC(=O)CCC(C)CC)cc2)nc1.
What is the InChIKey of [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate?
The InChIKey is CRIVGVLOMWDGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44N2O3/c1-4-6-7-8-9-10-11-12-13-14-21-33-27-22-30-29(31-23-27)25-16-18-26(19-17-25)34-28(32)20-15-24(3)5-2/h16-19,22-24H,4-15,20-21H2,1-3H3.
What are the key properties of [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate?
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate has a molecular weight of 468.68 g/mol, XLogP of 8.18, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate is sourced from PubChem (CID 23180791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).