[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate

C27H40N2O4 — CID 139711500

IUPAC[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
SMILESCCCCCCOCCCCOc1cnc(-c2ccc(OC(=O)CCCCCC)cc2)nc1
InChIInChI=1S/C27H40N2O4/c1-3-5-7-9-13-26(30)33-24-16-14-23(15-17-24)27-28-21-25(22-29-27)32-20-12-11-19-31-18-10-8-6-4-2/h14-17,21-22H,3-13,18-20H2,1-2H3
InChIKeyBGBLAWHJVUKAIZ-UHFFFAOYSA-N
MW456.63 g/mol
LogP6.78
Rot. Bonds18

About [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate

[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate (PubChem CID 139711500) has the molecular formula C27H40N2O4 and a molecular weight of 456.63 g/mol. Its IUPAC name is [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate.

Molecular Properties

Compound Name[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
PubChem CID139711500
Molecular FormulaC27H40N2O4
Molecular Weight456.63 g/mol
Exact Mass456.30
IUPAC Name[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
SMILESCCCCCCOCCCCOc1cnc(-c2ccc(OC(=O)CCCCCC)cc2)nc1
InChIInChI=1S/C27H40N2O4/c1-3-5-7-9-13-26(30)33-24-16-14-23(15-17-24)27-28-21-25(22-29-27)32-20-12-11-19-31-18-10-8-6-4-2/h14-17,21-22H,3-13,18-20H2,1-2H3
InChIKeyBGBLAWHJVUKAIZ-UHFFFAOYSA-N
XLogP6.78
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-(5-octanoyloxypyrimidin-2-yl)phenyl] dodecanoate
CID 22399873
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-[5-[(2S)-2-methylbutoxy]pyrimidin-2-yl]phenyl] undecanoate
CID 18611624
[4-(5-butoxypyrimidin-2-yl)phenyl] 6-methyloctanoate
CID 23180545
[4-[2-(4-nonoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyldecanoate
CID 70363824
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 6-methyloctanoate
CID 19866309
[4-[2-(4-octoxyphenyl)pyrimidin-5-yl]phenyl] 7-methylnonanoate
CID 19866324
[2-(4-dodecylphenyl)pyrimidin-5-yl] decanoate
CID 23055873
[2-(4-undecylphenyl)pyrimidin-5-yl] tridecanoate
CID 23055815

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate?
The IUPAC name of [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate (CID 139711500) is [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate.
What is the SMILES notation for [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate?
The canonical SMILES for [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate is CCCCCCOCCCCOc1cnc(-c2ccc(OC(=O)CCCCCC)cc2)nc1.
What is the InChIKey of [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate?
The InChIKey is BGBLAWHJVUKAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O4/c1-3-5-7-9-13-26(30)33-24-16-14-23(15-17-24)27-28-21-25(22-29-27)32-20-12-11-19-31-18-10-8-6-4-2/h14-17,21-22H,3-13,18-20H2,1-2H3.
What are the key properties of [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate?
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate has a molecular weight of 456.63 g/mol, XLogP of 6.78, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate is sourced from PubChem (CID 139711500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).