N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine

C12H18F3N3O — CID 82794977

IUPACN-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
SMILESCNc1ncnc(OCCCC(F)(F)F)c1C(C)C
InChIInChI=1S/C12H18F3N3O/c1-8(2)9-10(16-3)17-7-18-11(9)19-6-4-5-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyTXFCHOUVEXPZMF-UHFFFAOYSA-N
MW277.29 g/mol
LogP3.36
Rot. Bonds6

About N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine

N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine (PubChem CID 82794977) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
PubChem CID82794977
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC NameN-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
SMILESCNc1ncnc(OCCCC(F)(F)F)c1C(C)C
InChIInChI=1S/C12H18F3N3O/c1-8(2)9-10(16-3)17-7-18-11(9)19-6-4-5-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyTXFCHOUVEXPZMF-UHFFFAOYSA-N
XLogP3.36
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
CID 82795274
6-but-3-enoxy-N-methyl-5-propan-2-ylpyrimidin-4-amine
CID 80861071
N-methyl-6-(2-methylpropoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80860283
N-methyl-6-(3-phenylpropoxy)-5-propan-2-ylpyrimidin-4-amine
CID 80879887
5-propan-2-yl-6-(3,3,3-trifluoropropoxy)pyrimidin-4-amine
CID 82958852
[6-(3,3-dimethylbutoxy)-5-propan-2-ylpyrimidin-4-yl]hydrazine
CID 80923447
[5-ethyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-yl]hydrazine
CID 82795276
N-ethyl-5-propyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
CID 82794971
5-propan-2-yl-N-propyl-6-(2,2,2-trifluoroethoxy)pyrimidin-4-amine
CID 80858384
5-ethyl-N-propyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
CID 82794819
4-N-(2-methoxyethyl)-6-N-methyl-5-propan-2-ylpyrimidine-4,6-diamine
CID 80765370
5-methyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
CID 82794815

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
The IUPAC name of N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine (CID 82794977) is N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine.
What is the SMILES notation for N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
The canonical SMILES for N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine is CNc1ncnc(OCCCC(F)(F)F)c1C(C)C.
What is the InChIKey of N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
The InChIKey is TXFCHOUVEXPZMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8(2)9-10(16-3)17-7-18-11(9)19-6-4-5-12(13,14)15/h7-8H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine?
N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine has a molecular weight of 277.29 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-propan-2-yl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine is sourced from PubChem (CID 82794977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).