N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide

C14H17F3N6O — CID 122328793

IUPACN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide
SMILESCc1ncn(-c2cc(NCCNC(=O)CC(F)(F)F)ncn2)c1C
InChIInChI=1S/C14H17F3N6O/c1-9-10(2)23(8-22-9)12-5-11(20-7-21-12)18-3-4-19-13(24)6-14(15,16)17/h5,7-8H,3-4,6H2,1-2H3,(H,19,24)(H,18,20,21)
InChIKeyXBVWYXYXMPKIKU-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.76
Rot. Bonds6

About N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide

N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide (PubChem CID 122328793) has the molecular formula C14H17F3N6O and a molecular weight of 342.33 g/mol. Its IUPAC name is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide
PubChem CID122328793
Molecular FormulaC14H17F3N6O
Molecular Weight342.33 g/mol
Exact Mass342.14
IUPAC NameN-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide
SMILESCc1ncn(-c2cc(NCCNC(=O)CC(F)(F)F)ncn2)c1C
InChIInChI=1S/C14H17F3N6O/c1-9-10(2)23(8-22-9)12-5-11(20-7-21-12)18-3-4-19-13(24)6-14(15,16)17/h5,7-8H,3-4,6H2,1-2H3,(H,19,24)(H,18,20,21)
InChIKeyXBVWYXYXMPKIKU-UHFFFAOYSA-N
XLogP1.76
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide (CID 122328793) is N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide is Cc1ncn(-c2cc(NCCNC(=O)CC(F)(F)F)ncn2)c1C.
What is the InChIKey of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide?
The InChIKey is XBVWYXYXMPKIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O/c1-9-10(2)23(8-22-9)12-5-11(20-7-21-12)18-3-4-19-13(24)6-14(15,16)17/h5,7-8H,3-4,6H2,1-2H3,(H,19,24)(H,18,20,21).
What are the key properties of N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide?
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide has a molecular weight of 342.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 122328793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).