N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine

C15H14F7N5O — CID 142164715

IUPACN-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine
SMILESC=C(CN(C)c1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F7N5O/c1-10(28-9-13(16,17)14(18,19)15(20,21)22)8-26(2)12-23-6-4-11(25-12)27-7-3-5-24-27/h3-7H,1,8-9H2,2H3
InChIKeyVVFBVJTUDOMAJG-UHFFFAOYSA-N
MW413.30 g/mol
LogP3.46
Rot. Bonds8

About N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine

N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine (PubChem CID 142164715) has the molecular formula C15H14F7N5O and a molecular weight of 413.30 g/mol. Its IUPAC name is N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine
PubChem CID142164715
Molecular FormulaC15H14F7N5O
Molecular Weight413.30 g/mol
Exact Mass413.11
IUPAC NameN-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine
SMILESC=C(CN(C)c1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C15H14F7N5O/c1-10(28-9-13(16,17)14(18,19)15(20,21)22)8-26(2)12-23-6-4-11(25-12)27-7-3-5-24-27/h3-7H,1,8-9H2,2H3
InChIKeyVVFBVJTUDOMAJG-UHFFFAOYSA-N
XLogP3.46
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-Pyrazol-1-ylpyrimidin-4-yl)morpholine
CID 661544
2-(Pyrazol-1-ylmethyl)-4-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]morpholine
CID 53559180
N,N-Dimethyl-6-(1H-pyrazol-1-YL)pyrimidin-4-amine
CID 53015226
2-[Ethyl-[4-(1,2,4-triazol-1-yl)pyrimidin-2-yl]amino]ethanol
CID 172458893
N,N-dimethyl-4-[(2R)-2-(pyrazol-1-ylmethyl)morpholin-4-yl]pyrimidin-2-amine
CID 164639660
1,1,1-Trifluoropropan-2-yl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545969
2,2,2-Trifluoroethyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545970
2,2,2-Trifluoroethyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545971
2,2,2-Trifluoroethyl 2-[[4-(4-methoxypyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545972
2,2,3,3,3-Pentafluoropropyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545976
2,2,3,3,4,4,4-Heptafluorobutyl 2-[methyl-(4-pyrazol-1-ylpyrimidin-2-yl)amino]acetate
CID 23545982
2,2,3,3,4,4,4-Heptafluorobutyl 2-[[4-(4-bromopyrazol-1-yl)pyrimidin-2-yl]-methylamino]acetate
CID 23545983

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine?
The IUPAC name of N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine (CID 142164715) is N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine.
What is the SMILES notation for N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine?
The canonical SMILES for N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine is C=C(CN(C)c1nccc(-n2cccn2)n1)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine?
The InChIKey is VVFBVJTUDOMAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F7N5O/c1-10(28-9-13(16,17)14(18,19)15(20,21)22)8-26(2)12-23-6-4-11(25-12)27-7-3-5-24-27/h3-7H,1,8-9H2,2H3.
What are the key properties of N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine?
N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine has a molecular weight of 413.30 g/mol, XLogP of 3.46, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,3,3,4,4,4-heptafluorobutoxy)prop-2-enyl]-N-methyl-4-pyrazol-1-ylpyrimidin-2-amine is sourced from PubChem (CID 142164715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).