2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide

C9H12F3N5 — CID 107550563

IUPAC2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N(C)CCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N5/c1-17(5-3-9(10,11)12)8-15-4-2-6(16-8)7(13)14/h2,4H,3,5H2,1H3,(H3,13,14)
InChIKeyDGYKMCPHJMMBCE-UHFFFAOYSA-N
MW247.22 g/mol
LogP1.15
Rot. Bonds4

About 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide

2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide (PubChem CID 107550563) has the molecular formula C9H12F3N5 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide.

Molecular Properties

Compound Name2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide
PubChem CID107550563
Molecular FormulaC9H12F3N5
Molecular Weight247.22 g/mol
Exact Mass247.10
IUPAC Name2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide
SMILES[H]/N=C(\N)c1ccnc(N(C)CCC(F)(F)F)n1
InChIInChI=1S/C9H12F3N5/c1-17(5-3-9(10,11)12)8-15-4-2-6(16-8)7(13)14/h2,4H,3,5H2,1H3,(H3,13,14)
InChIKeyDGYKMCPHJMMBCE-UHFFFAOYSA-N
XLogP1.15
TPSA78.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide?
The IUPAC name of 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide (CID 107550563) is 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide.
What is the SMILES notation for 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide?
The canonical SMILES for 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide is [H]/N=C(\N)c1ccnc(N(C)CCC(F)(F)F)n1.
What is the InChIKey of 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide?
The InChIKey is DGYKMCPHJMMBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N5/c1-17(5-3-9(10,11)12)8-15-4-2-6(16-8)7(13)14/h2,4H,3,5H2,1H3,(H3,13,14).
What are the key properties of 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide?
2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide has a molecular weight of 247.22 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(3,3,3-trifluoropropyl)amino]pyrimidine-4-carboximidamide is sourced from PubChem (CID 107550563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).