N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

C17H21F6N5O4 — CID 154885187

IUPACN-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1nc(C)c(CCNc2ncccn2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N5.2C2HF3O2/c1-4-18-11(3)12(10(2)17-18)6-9-16-13-14-7-5-8-15-13;2*3-2(4,5)1(6)7/h5,7-8H,4,6,9H2,1-3H3,(H,14,15,16);2*(H,6,7)
InChIKeyMYAYNNSFWBLZBJ-UHFFFAOYSA-N
MW473.37 g/mol
LogP3.23
Rot. Bonds5

About N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)

N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154885187) has the molecular formula C17H21F6N5O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154885187
Molecular FormulaC17H21F6N5O4
Molecular Weight473.37 g/mol
Exact Mass473.15
IUPAC NameN-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
SMILESCCn1nc(C)c(CCNc2ncccn2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19N5.2C2HF3O2/c1-4-18-11(3)12(10(2)17-18)6-9-16-13-14-7-5-8-15-13;2*3-2(4,5)1(6)7/h5,7-8H,4,6,9H2,1-3H3,(H,14,15,16);2*(H,6,7)
InChIKeyMYAYNNSFWBLZBJ-UHFFFAOYSA-N
XLogP3.23
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) (CID 154885187) is N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is CCn1nc(C)c(CCNc2ncccn2)c1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is MYAYNNSFWBLZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5.2C2HF3O2/c1-4-18-11(3)12(10(2)17-18)6-9-16-13-14-7-5-8-15-13;2*3-2(4,5)1(6)7/h5,7-8H,4,6,9H2,1-3H3,(H,14,15,16);2*(H,6,7).
What are the key properties of N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)?
N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 473.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154885187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).