[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate

C25H36N2O3 — CID 19843796

IUPAC[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
SMILESCCCCCCCCCCOc1ccc(-c2ncc(OC(=O)C(C)CC)cn2)cc1
InChIInChI=1S/C25H36N2O3/c1-4-6-7-8-9-10-11-12-17-29-22-15-13-21(14-16-22)24-26-18-23(19-27-24)30-25(28)20(3)5-2/h13-16,18-20H,4-12,17H2,1-3H3
InChIKeyLJSMFTJAJDOMER-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.61
Rot. Bonds14

About [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate

[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate (PubChem CID 19843796) has the molecular formula C25H36N2O3 and a molecular weight of 412.57 g/mol. Its IUPAC name is [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
PubChem CID19843796
Molecular FormulaC25H36N2O3
Molecular Weight412.57 g/mol
Exact Mass412.27
IUPAC Name[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate
SMILESCCCCCCCCCCOc1ccc(-c2ncc(OC(=O)C(C)CC)cn2)cc1
InChIInChI=1S/C25H36N2O3/c1-4-6-7-8-9-10-11-12-17-29-22-15-13-21(14-16-22)24-26-18-23(19-27-24)30-25(28)20(3)5-2/h13-16,18-20H,4-12,17H2,1-3H3
InChIKeyLJSMFTJAJDOMER-UHFFFAOYSA-N
XLogP6.61
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
CID 23181082
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[4-(5-nonoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23181020
[4-(5-heptoxy-2-pyridinyl)phenyl] 2-methylbutanoate
CID 23180915
[4-[2-(4-hexoxyphenyl)pyrimidin-5-yl]phenyl] 2-methylhexanoate
CID 15745208
[2-(4-octoxyphenyl)pyrimidin-5-yl] dodecanoate
CID 23055866
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
2-(4-heptoxyphenyl)pyrimidine-5-carboxamide
CID 14745788
5-heptoxy-2-(4-octoxyphenyl)pyrimidine
CID 14794369
5-octoxy-2-[4-[7-[4-[5-[7-[4-(4-octoxyphenyl)phenoxy]heptoxy]pyrimidin-2-yl]phenoxy]heptoxy]phenyl]pyrimidine
CID 132525748
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
CID 70423138

Frequently Asked Questions

What is the IUPAC name of [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate?
The IUPAC name of [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate (CID 19843796) is [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate.
What is the SMILES notation for [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate?
The canonical SMILES for [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate is CCCCCCCCCCOc1ccc(-c2ncc(OC(=O)C(C)CC)cn2)cc1.
What is the InChIKey of [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate?
The InChIKey is LJSMFTJAJDOMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N2O3/c1-4-6-7-8-9-10-11-12-17-29-22-15-13-21(14-16-22)24-26-18-23(19-27-24)30-25(28)20(3)5-2/h13-16,18-20H,4-12,17H2,1-3H3.
What are the key properties of [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate?
[2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate has a molecular weight of 412.57 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-decoxyphenyl)pyrimidin-5-yl] 2-methylbutanoate is sourced from PubChem (CID 19843796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).