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

C9H13F3N4O — CID 80846493

IUPAC2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCc1nc(N)cc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-6-15-7(13)4-8(16-6)14-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H3,13,14,15,16)
InChIKeyOCQZDHVZTRLWDU-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.36
Rot. Bonds5

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

2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (PubChem CID 80846493) has the molecular formula C9H13F3N4O and a molecular weight of 250.22 g/mol. Its IUPAC name is 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
PubChem CID80846493
Molecular FormulaC9H13F3N4O
Molecular Weight250.22 g/mol
Exact Mass250.10
IUPAC Name2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
SMILESCc1nc(N)cc(NCCOCC(F)(F)F)n1
InChIInChI=1S/C9H13F3N4O/c1-6-15-7(13)4-8(16-6)14-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H3,13,14,15,16)
InChIKeyOCQZDHVZTRLWDU-UHFFFAOYSA-N
XLogP1.36
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.36
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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Related Compounds

4-N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565117
2-[2-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]ethoxy]ethanol
CID 106771755
2-methyl-4-N-(2-methylsulfonylethyl)pyrimidine-4,6-diamine
CID 80791666
4-N-[2-(dimethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 80769589
6-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazin-3-amine
CID 63828976
5-methyl-3-N-[2-(2,2,2-trifluoroethoxy)ethyl]benzene-1,3-diamine
CID 112647815
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492510
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]aniline
CID 61492242
2-methyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
CID 80859442
N-[2-(2-chloroethoxy)ethyl]-2,6-dimethylpyrimidin-4-amine
CID 65027153
4-N-[2-(diethylamino)ethyl]-2-methylpyrimidine-4,6-diamine
CID 76852081
4,6-dimethoxy-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-2-amine
CID 115355134

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine (CID 80846493) is 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is Cc1nc(N)cc(NCCOCC(F)(F)F)n1.
What is the InChIKey of 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
The InChIKey is OCQZDHVZTRLWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O/c1-6-15-7(13)4-8(16-6)14-2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine?
2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine has a molecular weight of 250.22 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80846493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).