4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

C10H17ClN4S — CID 2765582

IUPAC4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(NC)nc(Cl)c1SC
InChIInChI=1S/C10H17ClN4S/c1-4-5-6-13-9-7(16-3)8(11)14-10(12-2)15-9/h4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyRFWAAPBRARWPPL-UHFFFAOYSA-N
MW260.79 g/mol
LogP3.11
Rot. Bonds6

About 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine

4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine (PubChem CID 2765582) has the molecular formula C10H17ClN4S and a molecular weight of 260.79 g/mol. Its IUPAC name is 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
PubChem CID2765582
Molecular FormulaC10H17ClN4S
Molecular Weight260.79 g/mol
Exact Mass260.09
IUPAC Name4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(NC)nc(Cl)c1SC
InChIInChI=1S/C10H17ClN4S/c1-4-5-6-13-9-7(16-3)8(11)14-10(12-2)15-9/h4-6H2,1-3H3,(H2,12,13,14,15)
InChIKeyRFWAAPBRARWPPL-UHFFFAOYSA-N
XLogP3.11
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.79
LogP ≤ 53.11
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 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine (CID 2765582) is 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine is CCCCNc1nc(NC)nc(Cl)c1SC.
What is the InChIKey of 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
The InChIKey is RFWAAPBRARWPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN4S/c1-4-5-6-13-9-7(16-3)8(11)14-10(12-2)15-9/h4-6H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine?
4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine has a molecular weight of 260.79 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-chloro-2-N-methyl-5-methylsulfanylpyrimidine-2,4-diamine is sourced from PubChem (CID 2765582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).