[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate

C25H35ClN2O2 — CID 139882303

IUPAC[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)nc1
InChIInChI=1S/C25H35ClN2O2/c1-4-5-6-7-8-9-10-11-20-17-27-24(28-18-20)21-12-14-22(15-13-21)30-25(29)23(26)16-19(2)3/h12-15,17-19,23H,4-11,16H2,1-3H3
InChIKeyINEPAHYORBUWMD-UHFFFAOYSA-N
MW431.02 g/mol
LogP7.00
Rot. Bonds13

About [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate

[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate (PubChem CID 139882303) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate.

Molecular Properties

Compound Name[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
PubChem CID139882303
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)nc1
InChIInChI=1S/C25H35ClN2O2/c1-4-5-6-7-8-9-10-11-20-17-27-24(28-18-20)21-12-14-22(15-13-21)30-25(29)23(26)16-19(2)3/h12-15,17-19,23H,4-11,16H2,1-3H3
InChIKeyINEPAHYORBUWMD-UHFFFAOYSA-N
XLogP7.00
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate?
The IUPAC name of [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate (CID 139882303) is [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate.
What is the SMILES notation for [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate?
The canonical SMILES for [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate is CCCCCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)nc1.
What is the InChIKey of [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate?
The InChIKey is INEPAHYORBUWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35ClN2O2/c1-4-5-6-7-8-9-10-11-20-17-27-24(28-18-20)21-12-14-22(15-13-21)30-25(29)23(26)16-19(2)3/h12-15,17-19,23H,4-11,16H2,1-3H3.
What are the key properties of [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate?
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate has a molecular weight of 431.02 g/mol, XLogP of 7.00, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate is sourced from PubChem (CID 139882303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).