2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine

C14H15ClN2OS — CID 2183668

IUPAC2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
SMILESClc1ccc(OCCCCSc2ncccn2)cc1
InChIInChI=1S/C14H15ClN2OS/c15-12-4-6-13(7-5-12)18-10-1-2-11-19-14-16-8-3-9-17-14/h3-9H,1-2,10-11H2
InChIKeyLMCQSFJIYKNDKS-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine

2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine (PubChem CID 2183668) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
PubChem CID2183668
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine
SMILESClc1ccc(OCCCCSc2ncccn2)cc1
InChIInChI=1S/C14H15ClN2OS/c15-12-4-6-13(7-5-12)18-10-1-2-11-19-14-16-8-3-9-17-14/h3-9H,1-2,10-11H2
InChIKeyLMCQSFJIYKNDKS-UHFFFAOYSA-N
XLogP4.08
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine 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

2-[2-(4-chlorophenoxy)ethylsulfanyl]pyrimidine
CID 2184843
2-[4-(3,4-dichlorophenoxy)butylsulfanyl]pyrimidine
CID 16614050
3-[3-(4-chlorophenoxy)propylsulfanyl]pyrazin-2-amine
CID 106678769
3-[4-(4-chlorophenoxy)butoxy]pyridin-2-amine
CID 82055961
1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
CID 121001040
4-amino-2-[4-(4-chlorophenoxy)butylsulfanyl]-1H-pyrimidin-6-one
CID 136685962
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
2-[2-(4-chloro-3-ethylphenoxy)ethylsulfanyl]pyrimidine
CID 2199840
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethylsulfanyl]pyrimidine
CID 2199669
5-(4-octoxyphenyl)-2-undecylsulfanylpyrimidine
CID 14401073
N-[(E)-3-(4-chlorophenyl)prop-2-enyl]-3-pyrimidin-2-ylsulfanylpropan-1-amine;hydrochloride
CID 17123419

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine?
The IUPAC name of 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine (CID 2183668) is 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine?
The canonical SMILES for 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine is Clc1ccc(OCCCCSc2ncccn2)cc1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine?
The InChIKey is LMCQSFJIYKNDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c15-12-4-6-13(7-5-12)18-10-1-2-11-19-14-16-8-3-9-17-14/h3-9H,1-2,10-11H2.
What are the key properties of 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine?
2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine has a molecular weight of 294.81 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)butylsulfanyl]pyrimidine is sourced from PubChem (CID 2183668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).