6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine

C12H22N4S2 — CID 113488426

IUPAC6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCCSC)nc(SC)n1
InChIInChI=1S/C12H22N4S2/c1-4-13-10-9-11(16-12(15-10)18-3)14-7-5-6-8-17-2/h9H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyGHFKJWIADJFTLU-UHFFFAOYSA-N
MW286.47 g/mol
LogP3.19
Rot. Bonds9

About 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine

6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine (PubChem CID 113488426) has the molecular formula C12H22N4S2 and a molecular weight of 286.47 g/mol. Its IUPAC name is 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
PubChem CID113488426
Molecular FormulaC12H22N4S2
Molecular Weight286.47 g/mol
Exact Mass286.13
IUPAC Name6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCCSC)nc(SC)n1
InChIInChI=1S/C12H22N4S2/c1-4-13-10-9-11(16-12(15-10)18-3)14-7-5-6-8-17-2/h9H,4-8H2,1-3H3,(H2,13,14,15,16)
InChIKeyGHFKJWIADJFTLU-UHFFFAOYSA-N
XLogP3.19
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 53.19
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

4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80817211
6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
CID 80935445
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]ethanol
CID 80765964
6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 80775330
4-N-decyl-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80838969
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356
2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
CID 80935369
1-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]butan-2-ol
CID 113493058
3,5-dichloro-2-N-ethyl-6-N-(4-methylsulfanylbutyl)pyridine-2,6-diamine
CID 102759914
5-[[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]amino]pentan-2-ol
CID 106138292

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine (CID 113488426) is 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine is CCNc1cc(NCCCCSC)nc(SC)n1.
What is the InChIKey of 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine?
The InChIKey is GHFKJWIADJFTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4S2/c1-4-13-10-9-11(16-12(15-10)18-3)14-7-5-6-8-17-2/h9H,4-8H2,1-3H3,(H2,13,14,15,16).
What are the key properties of 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine?
6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine has a molecular weight of 286.47 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 113488426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).