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

C11H20N4S2 — CID 80838992

IUPAC2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCSC)nc(SC)n1
InChIInChI=1S/C11H20N4S2/c1-4-5-12-9-8-10(13-6-7-16-2)15-11(14-9)17-3/h8H,4-7H2,1-3H3,(H2,12,13,14,15)
InChIKeyQDVKAYKGQGBKDX-UHFFFAOYSA-N
MW272.44 g/mol
LogP2.80
Rot. Bonds8

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

2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80838992) has the molecular formula C11H20N4S2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID80838992
Molecular FormulaC11H20N4S2
Molecular Weight272.44 g/mol
Exact Mass272.11
IUPAC Name2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCSC)nc(SC)n1
InChIInChI=1S/C11H20N4S2/c1-4-5-12-9-8-10(13-6-7-16-2)15-11(14-9)17-3/h8H,4-7H2,1-3H3,(H2,12,13,14,15)
InChIKeyQDVKAYKGQGBKDX-UHFFFAOYSA-N
XLogP2.80
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 52.80
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-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
3-[2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]ethylsulfanyl]propan-1-ol
CID 106311792
4-N-(2-methylsulfanylethyl)-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80960222
4-N-(2-methylsulfanylethyl)-6-N-propyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772093
6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
CID 113488426
2-methylsulfanyl-4-N-(2-methylsulfinylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 113480695
4-N,4-N-dimethyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80765397
2-methylsulfanyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
CID 106412170
4-N-[2-(2-methoxyethoxy)ethyl]-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80813692
5-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138292
2-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]butan-1-ol
CID 80780195
4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80771209

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine (CID 80838992) is 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCCSC)nc(SC)n1.
What is the InChIKey of 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is QDVKAYKGQGBKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4S2/c1-4-5-12-9-8-10(13-6-7-16-2)15-11(14-9)17-3/h8H,4-7H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine?
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 272.44 g/mol, XLogP of 2.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80838992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).