2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine

C12H14N4OS — CID 2291042

IUPAC2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCOc2ccccc2)n1
InChIInChI=1S/C12H14N4OS/c13-10-8-11(14)16-12(15-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)
InChIKeyHGEZYFPZCBLTMZ-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.81
Rot. Bonds5

About 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine

2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine (PubChem CID 2291042) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
PubChem CID2291042
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCCOc2ccccc2)n1
InChIInChI=1S/C12H14N4OS/c13-10-8-11(14)16-12(15-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16)
InChIKeyHGEZYFPZCBLTMZ-UHFFFAOYSA-N
XLogP1.81
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[(4-Methoxybenzyl)sulfanyl]pyrimidine-2,4-Diamine
CID 25113144
2-(3-Methoxybenzylthio)pyrimidine-4,6-diamine
CID 686956
6-Chloro-2-[(3-methoxyphenyl)methylsulfanyl]pyrimidin-4-amine
CID 470528
4-N-methyl-6-phenoxypyrimidine-2,4-diamine
CID 80869080
4-Methoxy-6-phenoxypyrimidin-2-amine
CID 684938
6-(Benzyloxy)-2-(benzylthio)-4-pyrimidinamine
CID 90681267
2-[2-(2-Fluorophenoxy)ethylsulfanyl]pyrimidine-4,6-diamine
CID 1794610
1-(4-Butoxyphenyl)-3-[2-(butylsulfanyl)-6-methylpyrimidin-4-yl]thiourea
CID 1870872
2-{[2-(4-Methoxyphenoxy)ethyl]thio}pyrimidine
CID 2183617
2-[3-(4-Methoxyphenoxy)propylsulfanyl]pyrimidine
CID 2183703
2-{[2-(4-Propoxyphenoxy)ethyl]thio}pyrimidine
CID 2199231
2-{[4-(2-Fluorophenoxy)butyl]thio}pyrimidine
CID 2200018

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine?
The IUPAC name of 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine (CID 2291042) is 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine?
The canonical SMILES for 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine is Nc1cc(N)nc(SCCOc2ccccc2)n1.
What is the InChIKey of 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine?
The InChIKey is HGEZYFPZCBLTMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-10-8-11(14)16-12(15-10)18-7-6-17-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,13,14,15,16).
What are the key properties of 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine?
2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine has a molecular weight of 262.34 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 2291042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).