5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

C12H19F3N4O — CID 80983853

IUPAC5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C12H19F3N4O/c1-7(2)10-18-9(16)8(3)11(19-10)17-4-5-20-6-12(13,14)15/h7H,4-6H2,1-3H3,(H3,16,17,18,19)
InChIKeyJFQOKTFORJBMFK-UHFFFAOYSA-N
MW292.31 g/mol
LogP2.48
Rot. Bonds6

About 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine

5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80983853) has the molecular formula C12H19F3N4O and a molecular weight of 292.31 g/mol. Its IUPAC name is 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80983853
Molecular FormulaC12H19F3N4O
Molecular Weight292.31 g/mol
Exact Mass292.15
IUPAC Name5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C12H19F3N4O/c1-7(2)10-18-9(16)8(3)11(19-10)17-4-5-20-6-12(13,14)15/h7H,4-6H2,1-3H3,(H3,16,17,18,19)
InChIKeyJFQOKTFORJBMFK-UHFFFAOYSA-N
XLogP2.48
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 52.48
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 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80983853) is 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is Cc1c(N)nc(C(C)C)nc1NCCOCC(F)(F)F.
What is the InChIKey of 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is JFQOKTFORJBMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4O/c1-7(2)10-18-9(16)8(3)11(19-10)17-4-5-20-6-12(13,14)15/h7H,4-6H2,1-3H3,(H3,16,17,18,19).
What are the key properties of 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 292.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-propan-2-yl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80983853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).