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

C13H21F3N4O — CID 80983545

IUPAC2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C13H21F3N4O/c1-8-9(17)19-11(12(2,3)4)20-10(8)18-5-6-21-7-13(14,15)16/h5-7H2,1-4H3,(H3,17,18,19,20)
InChIKeyJYQUAIUNHRCKSB-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.66
Rot. Bonds5

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

2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80983545) has the molecular formula C13H21F3N4O and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80983545
Molecular FormulaC13H21F3N4O
Molecular Weight306.33 g/mol
Exact Mass306.17
IUPAC Name2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCc1c(N)nc(C(C)(C)C)nc1NCCOCC(F)(F)F
InChIInChI=1S/C13H21F3N4O/c1-8-9(17)19-11(12(2,3)4)20-10(8)18-5-6-21-7-13(14,15)16/h5-7H2,1-4H3,(H3,17,18,19,20)
InChIKeyJYQUAIUNHRCKSB-UHFFFAOYSA-N
XLogP2.66
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.66
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-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80983545) is 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is Cc1c(N)nc(C(C)(C)C)nc1NCCOCC(F)(F)F.
What is the InChIKey of 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is JYQUAIUNHRCKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N4O/c1-8-9(17)19-11(12(2,3)4)20-10(8)18-5-6-21-7-13(14,15)16/h5-7H2,1-4H3,(H3,17,18,19,20).
What are the key properties of 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 306.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80983545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).