[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate

C23H32N2O4 — CID 23181082

IUPAC[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
SMILESCCCCCOCCCOc1cnc(-c2ccc(OC(=O)C(C)CC)cc2)nc1
InChIInChI=1S/C23H32N2O4/c1-4-6-7-13-27-14-8-15-28-21-16-24-22(25-17-21)19-9-11-20(12-10-19)29-23(26)18(3)5-2/h9-12,16-18H,4-8,13-15H2,1-3H3
InChIKeyNPTGZPDJJDSNCR-UHFFFAOYSA-N
MW400.52 g/mol
LogP5.07
Rot. Bonds13

About [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate

[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate (PubChem CID 23181082) has the molecular formula C23H32N2O4 and a molecular weight of 400.52 g/mol. Its IUPAC name is [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate.

Molecular Properties

Compound Name[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
PubChem CID23181082
Molecular FormulaC23H32N2O4
Molecular Weight400.52 g/mol
Exact Mass400.24
IUPAC Name[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
SMILESCCCCCOCCCOc1cnc(-c2ccc(OC(=O)C(C)CC)cc2)nc1
InChIInChI=1S/C23H32N2O4/c1-4-6-7-13-27-14-8-15-28-21-16-24-22(25-17-21)19-9-11-20(12-10-19)29-23(26)18(3)5-2/h9-12,16-18H,4-8,13-15H2,1-3H3
InChIKeyNPTGZPDJJDSNCR-UHFFFAOYSA-N
XLogP5.07
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.07
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-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843796
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
[4-[5-(4-hexoxybutoxy)pyrimidin-2-yl]phenyl] heptanoate
CID 139711500
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
CID 70423138
5-(4-butoxybutoxy)-2-(4-dodecoxyphenyl)pyrimidine
CID 54363602
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
2-[4-(6-methyloctoxy)phenyl]-5-(3-pentoxypropoxy)pyrimidine
CID 23180675
[4-(5-dodecoxypyrimidin-2-yl)phenyl] 4-methylhexanoate
CID 23180791
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404

Frequently Asked Questions

What is the IUPAC name of [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate?
The IUPAC name of [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate (CID 23181082) is [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate.
What is the SMILES notation for [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate?
The canonical SMILES for [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate is CCCCCOCCCOc1cnc(-c2ccc(OC(=O)C(C)CC)cc2)nc1.
What is the InChIKey of [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate?
The InChIKey is NPTGZPDJJDSNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4/c1-4-6-7-13-27-14-8-15-28-21-16-24-22(25-17-21)19-9-11-20(12-10-19)29-23(26)18(3)5-2/h9-12,16-18H,4-8,13-15H2,1-3H3.
What are the key properties of [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate?
[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate has a molecular weight of 400.52 g/mol, XLogP of 5.07, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate is sourced from PubChem (CID 23181082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).