2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

C13H21F3N4S — CID 106433958

IUPAC2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1nc(CC)nc(NCCSC(F)(F)F)c1C
InChIInChI=1S/C13H21F3N4S/c1-4-6-17-11-9(3)12(20-10(5-2)19-11)18-7-8-21-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,19,20)
InChIKeyCMEXUGNHHJLIAP-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.83
Rot. Bonds8

About 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine

2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (PubChem CID 106433958) has the molecular formula C13H21F3N4S and a molecular weight of 322.40 g/mol. Its IUPAC name is 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
PubChem CID106433958
Molecular FormulaC13H21F3N4S
Molecular Weight322.40 g/mol
Exact Mass322.14
IUPAC Name2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1nc(CC)nc(NCCSC(F)(F)F)c1C
InChIInChI=1S/C13H21F3N4S/c1-4-6-17-11-9(3)12(20-10(5-2)19-11)18-7-8-21-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,19,20)
InChIKeyCMEXUGNHHJLIAP-UHFFFAOYSA-N
XLogP3.83
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.83
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine (CID 106433958) is 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is CCCNc1nc(CC)nc(NCCSC(F)(F)F)c1C.
What is the InChIKey of 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
The InChIKey is CMEXUGNHHJLIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4S/c1-4-6-17-11-9(3)12(20-10(5-2)19-11)18-7-8-21-13(14,15)16/h4-8H2,1-3H3,(H2,17,18,19,20).
What are the key properties of 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine?
2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine has a molecular weight of 322.40 g/mol, XLogP of 3.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-methyl-6-N-propyl-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 106433958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).