4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine

C11H20N4OS — CID 114248141

IUPAC4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
SMILESCCSCCCNc1ncnc(NC)c1OC
InChIInChI=1S/C11H20N4OS/c1-4-17-7-5-6-13-11-9(16-3)10(12-2)14-8-15-11/h8H,4-7H2,1-3H3,(H2,12,13,14,15)
InChIKeyZHKMMFULKQDUCI-UHFFFAOYSA-N
MW256.37 g/mol
LogP2.08
Rot. Bonds8

About 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine

4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine (PubChem CID 114248141) has the molecular formula C11H20N4OS and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
PubChem CID114248141
Molecular FormulaC11H20N4OS
Molecular Weight256.37 g/mol
Exact Mass256.14
IUPAC Name4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine
SMILESCCSCCCNc1ncnc(NC)c1OC
InChIInChI=1S/C11H20N4OS/c1-4-17-7-5-6-13-11-9(16-3)10(12-2)14-8-15-11/h8H,4-7H2,1-3H3,(H2,12,13,14,15)
InChIKeyZHKMMFULKQDUCI-UHFFFAOYSA-N
XLogP2.08
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.08
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-5-methoxy-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 81725306
5-methoxy-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 81725380
5-methoxy-6-N-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 81725455
6-N-ethyl-5-methoxy-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725519
5-methoxy-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725594
5-methoxy-6-N-propyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725595
5-methoxy-6-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725672
6-N-ethyl-5-methoxy-4-N-methyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725699
5-methoxy-4-N-methyl-6-N-propyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725775
5-methoxy-4-N,6-N-dimethyl-4-N-(3,3,3-trifluoropropyl)pyrimidine-4,6-diamine
CID 81725845
6-N-ethyl-5-methoxy-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 81727479
5-methoxy-6-N-methyl-4-N-propyl-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 81727623

Frequently Asked Questions

What is the IUPAC name of 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine (CID 114248141) is 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine is CCSCCCNc1ncnc(NC)c1OC.
What is the InChIKey of 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is ZHKMMFULKQDUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N4OS/c1-4-17-7-5-6-13-11-9(16-3)10(12-2)14-8-15-11/h8H,4-7H2,1-3H3,(H2,12,13,14,15).
What are the key properties of 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine?
4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 256.37 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-ethylsulfanylpropyl)-5-methoxy-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 114248141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).