4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine

C10H18N4S — CID 80838235

IUPAC4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1NCCSC
InChIInChI=1S/C10H18N4S/c1-3-4-8-9(11)13-7-14-10(8)12-5-6-15-2/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
InChIKeyPBGIGTNOJUVMIE-UHFFFAOYSA-N
MW226.35 g/mol
LogP1.79
Rot. Bonds6

About 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine

4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine (PubChem CID 80838235) has the molecular formula C10H18N4S and a molecular weight of 226.35 g/mol. Its IUPAC name is 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine
PubChem CID80838235
Molecular FormulaC10H18N4S
Molecular Weight226.35 g/mol
Exact Mass226.13
IUPAC Name4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine
SMILESCCCc1c(N)ncnc1NCCSC
InChIInChI=1S/C10H18N4S/c1-3-4-8-9(11)13-7-14-10(8)12-5-6-15-2/h7H,3-6H2,1-2H3,(H3,11,12,13,14)
InChIKeyPBGIGTNOJUVMIE-UHFFFAOYSA-N
XLogP1.79
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.35
LogP ≤ 51.79
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-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine (CID 80838235) is 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine is CCCc1c(N)ncnc1NCCSC.
What is the InChIKey of 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine?
The InChIKey is PBGIGTNOJUVMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N4S/c1-3-4-8-9(11)13-7-14-10(8)12-5-6-15-2/h7H,3-6H2,1-2H3,(H3,11,12,13,14).
What are the key properties of 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine?
4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine has a molecular weight of 226.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methylsulfanylethyl)-5-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80838235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).