[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate

C27H40N2O3 — CID 19742429

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)COCCCC)cc2)nc1
InChIInChI=1S/C27H40N2O3/c1-4-6-8-9-10-11-12-13-23-19-28-26(29-20-23)24-14-16-25(17-15-24)32-27(30)22(3)21-31-18-7-5-2/h14-17,19-20,22H,4-13,18,21H2,1-3H3
InChIKeyKZYIRUFHWXUUAL-UHFFFAOYSA-N
MW440.63 g/mol
LogP6.79
Rot. Bonds16

About [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate

[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate (PubChem CID 19742429) has the molecular formula C27H40N2O3 and a molecular weight of 440.63 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
PubChem CID19742429
Molecular FormulaC27H40N2O3
Molecular Weight440.63 g/mol
Exact Mass440.30
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)COCCCC)cc2)nc1
InChIInChI=1S/C27H40N2O3/c1-4-6-8-9-10-11-12-13-23-19-28-26(29-20-23)24-14-16-25(17-15-24)32-27(30)22(3)21-31-18-7-5-2/h14-17,19-20,22H,4-13,18,21H2,1-3H3
InChIKeyKZYIRUFHWXUUAL-UHFFFAOYSA-N
XLogP6.79
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 56.79
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

2-[4-[4-[(2S)-2-methylbutoxy]butoxy]phenyl]-5-octylpyrimidine
CID 18611646
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814
[2-(4-octylphenyl)pyrimidin-5-yl] 2-methylbutanoate
CID 19843787
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
CID 139882425
[4-[4-(5-decoxypyrimidin-2-yl)phenyl]phenyl] (2R)-3-(3-chlorooctoxy)-2-methylpropanoate
CID 70423138
[4-[5-(4-decylphenyl)pyrimidin-2-yl]phenyl] 2,6-dimethylheptanoate
CID 18945846
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-[5-(3-pentoxypropoxy)pyrimidin-2-yl]phenyl] 2-methylbutanoate
CID 23181082
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748

Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate (CID 19742429) is [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)C(C)COCCCC)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate?
The InChIKey is KZYIRUFHWXUUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O3/c1-4-6-8-9-10-11-12-13-23-19-28-26(29-20-23)24-14-16-25(17-15-24)32-27(30)22(3)21-31-18-7-5-2/h14-17,19-20,22H,4-13,18,21H2,1-3H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate has a molecular weight of 440.63 g/mol, XLogP of 6.79, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate is sourced from PubChem (CID 19742429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).