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

C12H19F3N4O — CID 80845606

IUPAC2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCOCC(F)(F)F)nc(C)n1
InChIInChI=1S/C12H19F3N4O/c1-3-4-16-10-7-11(19-9(2)18-10)17-5-6-20-8-12(13,14)15/h7H,3-6,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyMQQYIQXCGBKDMB-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.60
Rot. Bonds8

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

2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80845606) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80845606
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCCCNc1cc(NCCOCC(F)(F)F)nc(C)n1
InChIInChI=1S/C12H19F3N4O/c1-3-4-16-10-7-11(19-9(2)18-10)17-5-6-20-8-12(13,14)15/h7H,3-6,8H2,1-2H3,(H2,16,17,18,19)
InChIKeyMQQYIQXCGBKDMB-UHFFFAOYSA-N
XLogP2.60
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.60
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-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80845606) is 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is CCCNc1cc(NCCOCC(F)(F)F)nc(C)n1.
What is the InChIKey of 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is MQQYIQXCGBKDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-3-4-16-10-7-11(19-9(2)18-10)17-5-6-20-8-12(13,14)15/h7H,3-6,8H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 292.31 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-N-propyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80845606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).