4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine

C13H25N5S — CID 80817211

IUPAC4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCCN(C)C)nc(SC)n1
InChIInChI=1S/C13H25N5S/c1-5-14-11-10-12(17-13(16-11)19-4)15-8-6-7-9-18(2)3/h10H,5-9H2,1-4H3,(H2,14,15,16,17)
InChIKeyXSPSXAROGBOEHL-UHFFFAOYSA-N
MW283.44 g/mol
LogP2.38
Rot. Bonds9

About 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80817211) has the molecular formula C13H25N5S and a molecular weight of 283.44 g/mol. Its IUPAC name is 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80817211
Molecular FormulaC13H25N5S
Molecular Weight283.44 g/mol
Exact Mass283.18
IUPAC Name4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCCNc1cc(NCCCCN(C)C)nc(SC)n1
InChIInChI=1S/C13H25N5S/c1-5-14-11-10-12(17-13(16-11)19-4)15-8-6-7-9-18(2)3/h10H,5-9H2,1-4H3,(H2,14,15,16,17)
InChIKeyXSPSXAROGBOEHL-UHFFFAOYSA-N
XLogP2.38
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 52.38
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-ethyl-2-methylsulfanyl-4-N-(4-methylsulfanylbutyl)pyrimidine-4,6-diamine
CID 113488426
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
4-N-[4-(dimethylamino)butyl]-2-propan-2-yl-6-N-propylpyrimidine-4,6-diamine
CID 80967029
6-N-ethyl-4-N-(3-imidazol-1-ylpropyl)-2-methylsulfanylpyrimidine-4,6-diamine
CID 80753527
4-N-[4-(dimethylamino)butyl]-6-N-methylpyrimidine-2,4,6-triamine
CID 80817210
N'-ethyl-N-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-N'-methylethane-1,2-diamine
CID 80919066
4-N-[3-(dimethylamino)propyl]-2-N-ethyl-6-methylpyrimidine-2,4-diamine
CID 80777282
4-N-butyl-4-N-methyl-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80753744
4-N-[3-(dimethylamino)-2,2-dimethylpropyl]-2-methylsulfanyl-6-N-propylpyrimidine-4,6-diamine
CID 80771209
6-N-methyl-2-methylsulfanyl-4-N-propylpyrimidine-4,6-diamine
CID 80765356

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80817211) is 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine is CCNc1cc(NCCCCN(C)C)nc(SC)n1.
What is the InChIKey of 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is XSPSXAROGBOEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N5S/c1-5-14-11-10-12(17-13(16-11)19-4)15-8-6-7-9-18(2)3/h10H,5-9H2,1-4H3,(H2,14,15,16,17).
What are the key properties of 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 283.44 g/mol, XLogP of 2.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(dimethylamino)butyl]-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80817211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).