4-butylsulfanyl-6-chloropyrimidine-2,5-diamine

C8H13ClN4S — CID 88767577

IUPAC4-butylsulfanyl-6-chloropyrimidine-2,5-diamine
SMILESCCCCSc1nc(N)nc(Cl)c1N
InChIInChI=1S/C8H13ClN4S/c1-2-3-4-14-7-5(10)6(9)12-8(11)13-7/h2-4,10H2,1H3,(H2,11,12,13)
InChIKeyGUEUHGJSXAWLTH-UHFFFAOYSA-N
MW232.74 g/mol
LogP2.19
Rot. Bonds4

About 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine

4-butylsulfanyl-6-chloropyrimidine-2,5-diamine (PubChem CID 88767577) has the molecular formula C8H13ClN4S and a molecular weight of 232.74 g/mol. Its IUPAC name is 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine.

Molecular Properties

Compound Name4-butylsulfanyl-6-chloropyrimidine-2,5-diamine
PubChem CID88767577
Molecular FormulaC8H13ClN4S
Molecular Weight232.74 g/mol
Exact Mass232.05
IUPAC Name4-butylsulfanyl-6-chloropyrimidine-2,5-diamine
SMILESCCCCSc1nc(N)nc(Cl)c1N
InChIInChI=1S/C8H13ClN4S/c1-2-3-4-14-7-5(10)6(9)12-8(11)13-7/h2-4,10H2,1H3,(H2,11,12,13)
InChIKeyGUEUHGJSXAWLTH-UHFFFAOYSA-N
XLogP2.19
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.74
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,6-Dichloro-2-(propylthio)pyrimidin-5-amine
CID 11436336
7H-Pyrimido(4,5-b)(1,4)thiazine, 2,4,6-triamino-
CID 3049965
2,6-Bis(methylsulfanyl)pyrimidine-4,5-diamine
CID 239954
6-(Methylsulfanyl)pyrimidine-2,4,5-triamine
CID 267696
4-Methylthio-5-amino-6-chloropyrimidine
CID 12350057
2,6-Bis(propylthio)pyrimidine-4,5-diamine
CID 18924917
6-Chloro-2-propylsulfanylpyrimidine-4,5-diamine
CID 89094226
6-Chloro-2-(3,3,3-trifluoropropylsulfanyl)pyrimidine-4,5-diamine
CID 141433924
[(5-Amino-6-chloropyrimidin-4-yl)sulfanyl]acetonitrile
CID 12379031
2,6-Bis(ethylthio)pyrimidine-4,5-diamine
CID 135397792
2,6-Bis(isobutylthio)pyrimidine-4,5-diamine
CID 135397808
4,6-Dichloro-2-((3,3,3-trifluoropropyl)thio)pyrimidin-5-amine
CID 138110485

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine?
The IUPAC name of 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine (CID 88767577) is 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine.
What is the SMILES notation for 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine?
The canonical SMILES for 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine is CCCCSc1nc(N)nc(Cl)c1N.
What is the InChIKey of 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine?
The InChIKey is GUEUHGJSXAWLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4S/c1-2-3-4-14-7-5(10)6(9)12-8(11)13-7/h2-4,10H2,1H3,(H2,11,12,13).
What are the key properties of 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine?
4-butylsulfanyl-6-chloropyrimidine-2,5-diamine has a molecular weight of 232.74 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfanyl-6-chloropyrimidine-2,5-diamine is sourced from PubChem (CID 88767577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).