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

C28H41ClN2O2S — CID 88626384

IUPAC[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCCCCCCCCCSc1ncc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)cn1
InChIInChI=1S/C28H41ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-18-34-28-30-20-24(21-31-28)23-14-16-25(17-15-23)33-27(32)26(29)19-22(2)3/h14-17,20-22,26H,4-13,18-19H2,1-3H3
InChIKeyUKOGRDQPFQEDBN-UHFFFAOYSA-N
MW505.17 g/mol
LogP8.72
Rot. Bonds17

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

[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate (PubChem CID 88626384) has the molecular formula C28H41ClN2O2S and a molecular weight of 505.17 g/mol. Its IUPAC name is [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate.

Molecular Properties

Compound Name[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
PubChem CID88626384
Molecular FormulaC28H41ClN2O2S
Molecular Weight505.17 g/mol
Exact Mass504.26
IUPAC Name[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate
SMILESCCCCCCCCCCCCSc1ncc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)cn1
InChIInChI=1S/C28H41ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-18-34-28-30-20-24(21-31-28)23-14-16-25(17-15-23)33-27(32)26(29)19-22(2)3/h14-17,20-22,26H,4-13,18-19H2,1-3H3
InChIKeyUKOGRDQPFQEDBN-UHFFFAOYSA-N
XLogP8.72
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.17
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate;[4-(2-hexylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-4-methylpentanoate
CID 158114038
[4-(2-heptylsulfanylpyrimidin-5-yl)phenyl] (2S)-2-chloro-3-methylpentanoate
CID 54454849
[4-(4-butoxyphenyl)phenyl] 2-chloro-4-methylpentanoate
CID 54233464
ethyl (2R)-2-[4-(2-decylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70389112
[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
octyl (2R)-2-[4-(2-nonylsulfanylpyrimidin-5-yl)phenoxy]propanoate
CID 70388751
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
[4-(4-nonylsulfanylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 88625404
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-(2-undecylsulfanylpyrimidin-5-yl)benzoate
CID 70389460
[4-(2-octylsulfanylpyrimidin-5-yl)phenyl] 2-hexylcyclopropane-1-carboxylate
CID 14474668
[4-(4-nonoxyphenyl)phenyl] (2R)-2-chloropropanoate
CID 54381602
[4-(2-octoxypyrimidin-5-yl)phenyl] (2S,3R)-3-chloro-2-methylundecanoate
CID 67941444

Frequently Asked Questions

What is the IUPAC name of [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate?
The IUPAC name of [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate (CID 88626384) is [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate.
What is the SMILES notation for [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate?
The canonical SMILES for [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate is CCCCCCCCCCCCSc1ncc(-c2ccc(OC(=O)C(Cl)CC(C)C)cc2)cn1.
What is the InChIKey of [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate?
The InChIKey is UKOGRDQPFQEDBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN2O2S/c1-4-5-6-7-8-9-10-11-12-13-18-34-28-30-20-24(21-31-28)23-14-16-25(17-15-23)33-27(32)26(29)19-22(2)3/h14-17,20-22,26H,4-13,18-19H2,1-3H3.
What are the key properties of [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate?
[4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate has a molecular weight of 505.17 g/mol, XLogP of 8.72, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-dodecylsulfanylpyrimidin-5-yl)phenyl] 2-chloro-4-methylpentanoate is sourced from PubChem (CID 88626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).