6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine

C8H13ClN4S — CID 86675236

IUPAC6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine
SMILESCSCCNc1nc(C)nc(Cl)c1N
InChIInChI=1S/C8H13ClN4S/c1-5-12-7(9)6(10)8(13-5)11-3-4-14-2/h3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyWYEALEIKSAURGN-UHFFFAOYSA-N
MW232.74 g/mol
LogP1.80
Rot. Bonds4

About 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine

6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine (PubChem CID 86675236) has the molecular formula C8H13ClN4S and a molecular weight of 232.74 g/mol. Its IUPAC name is 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine
PubChem CID86675236
Molecular FormulaC8H13ClN4S
Molecular Weight232.74 g/mol
Exact Mass232.05
IUPAC Name6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine
SMILESCSCCNc1nc(C)nc(Cl)c1N
InChIInChI=1S/C8H13ClN4S/c1-5-12-7(9)6(10)8(13-5)11-3-4-14-2/h3-4,10H2,1-2H3,(H,11,12,13)
InChIKeyWYEALEIKSAURGN-UHFFFAOYSA-N
XLogP1.80
TPSA63.83 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 ≤ 51.80
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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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine (CID 86675236) is 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine is CSCCNc1nc(C)nc(Cl)c1N.
What is the InChIKey of 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine?
The InChIKey is WYEALEIKSAURGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN4S/c1-5-12-7(9)6(10)8(13-5)11-3-4-14-2/h3-4,10H2,1-2H3,(H,11,12,13).
What are the key properties of 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine?
6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine has a molecular weight of 232.74 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-methyl-4-N-(2-methylsulfanylethyl)pyrimidine-4,5-diamine is sourced from PubChem (CID 86675236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).