2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine

C13H24N4S — CID 80935369

IUPAC2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCCSC)nc(CC)n1
InChIInChI=1S/C13H24N4S/c1-4-7-14-12-10-13(15-8-6-9-18-3)17-11(5-2)16-12/h10H,4-9H2,1-3H3,(H2,14,15,16,17)
InChIKeyZBAFUJGKOYTPQX-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.03
Rot. Bonds9

About 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine

2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine (PubChem CID 80935369) has the molecular formula C13H24N4S and a molecular weight of 268.43 g/mol. Its IUPAC name is 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
PubChem CID80935369
Molecular FormulaC13H24N4S
Molecular Weight268.43 g/mol
Exact Mass268.17
IUPAC Name2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCCSC)nc(CC)n1
InChIInChI=1S/C13H24N4S/c1-4-7-14-12-10-13(15-8-6-9-18-3)17-11(5-2)16-12/h10H,4-9H2,1-3H3,(H2,14,15,16,17)
InChIKeyZBAFUJGKOYTPQX-UHFFFAOYSA-N
XLogP3.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.03
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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Related Compounds

6-N,2-diethyl-4-N-(3-methylsulfanylpropyl)pyrimidine-4,6-diamine
CID 80935445
2-ethyl-4-N-(4-methylpentyl)-6-N-propylpyrimidine-4,6-diamine
CID 80935431
4-N-[3-(diethylamino)propyl]-2-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80939676
2-methylsulfanyl-4-N-(2-methylsulfanylethyl)-6-N-propylpyrimidine-4,6-diamine
CID 80838992
4-N-butyl-6-N,2-dipropylpyrimidine-4,6-diamine
CID 80946225
2-ethyl-6-N-propyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 80935134
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-ethyl-6-N-propyl-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-4,6-diamine
CID 80934686
3-[[2-ethyl-6-(propylamino)pyrimidin-4-yl]amino]propanamide
CID 80933122
4-N-(4-methylsulfanylbutyl)-2-N-propyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565870

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine (CID 80935369) is 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine is CCCNc1cc(NCCCSC)nc(CC)n1.
What is the InChIKey of 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is ZBAFUJGKOYTPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4S/c1-4-7-14-12-10-13(15-8-6-9-18-3)17-11(5-2)16-12/h10H,4-9H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine?
2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 268.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-N-(3-methylsulfanylpropyl)-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 80935369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).