6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine

C13H20N6S — CID 80753527

IUPAC6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCn2ccnc2)nc(SC)n1
InChIInChI=1S/C13H20N6S/c1-3-15-11-9-12(18-13(17-11)20-2)16-5-4-7-19-8-6-14-10-19/h6,8-10H,3-5,7H2,1-2H3,(H2,15,16,17,18)
InChIKeySOQOQWNQNQZJPU-UHFFFAOYSA-N
MW292.41 g/mol
LogP2.33
Rot. Bonds8

About 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine

6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80753527) has the molecular formula C13H20N6S and a molecular weight of 292.41 g/mol. Its IUPAC name is 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80753527
Molecular FormulaC13H20N6S
Molecular Weight292.41 g/mol
Exact Mass292.15
IUPAC Name6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCn2ccnc2)nc(SC)n1
InChIInChI=1S/C13H20N6S/c1-3-15-11-9-12(18-13(17-11)20-2)16-5-4-7-19-8-6-14-10-19/h6,8-10H,3-5,7H2,1-2H3,(H2,15,16,17,18)
InChIKeySOQOQWNQNQZJPU-UHFFFAOYSA-N
XLogP2.33
TPSA67.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.41
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-chloro-N-(4-imidazol-1-ylbutyl)-2-methylsulfanylpyrimidin-4-amine
CID 80547015
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)pyrimidine-4,6-diamine
CID 80753525
4-N-(3-imidazol-1-ylpropyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80753606
6-N-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
CID 113488426
N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 141086103
N-(3-imidazol-1-ylpropyl)-1-methyl-6-methylsulfanylpyrazolo[3,4-d]pyrimidin-4-amine
CID 142715204
2-[[6-(ethylamino)-2-methylsulfanylpyrimidin-4-yl]amino]ethanol
CID 80765964
4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80817211
6-hydrazinyl-N-(2-imidazol-1-ylethyl)-2-propylpyrimidin-4-amine
CID 80947963
N-(3-imidazol-1-ylpropyl)-1-methylpyrazol-3-amine
CID 79778766
6-N-ethyl-2-methylsulfanyl-4-N-(3-phenylpropyl)pyrimidine-4,6-diamine
CID 80775330
6-N-methyl-2-methylsulfanyl-4-N-(2-pyrazol-1-ylethyl)pyrimidine-4,6-diamine
CID 80809600

Frequently Asked Questions

What is the IUPAC name of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine (CID 80753527) is 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine is CCNc1cc(NCCCn2ccnc2)nc(SC)n1.
What is the InChIKey of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is SOQOQWNQNQZJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6S/c1-3-15-11-9-12(18-13(17-11)20-2)16-5-4-7-19-8-6-14-10-19/h6,8-10H,3-5,7H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine?
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 292.41 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80753527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).