3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide

C13H15F3N6O — CID 174355883

IUPAC3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cc(NCCC(=O)NCC(F)(F)F)nc(-n2ccnc2)n1
InChIInChI=1S/C13H15F3N6O/c1-9-6-10(21-12(20-9)22-5-4-17-8-22)18-3-2-11(23)19-7-13(14,15)16/h4-6,8H,2-3,7H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyIGGWHYLQGWMJSN-UHFFFAOYSA-N
MW328.30 g/mol
LogP1.45
Rot. Bonds6

About 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide

3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 174355883) has the molecular formula C13H15F3N6O and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID174355883
Molecular FormulaC13H15F3N6O
Molecular Weight328.30 g/mol
Exact Mass328.13
IUPAC Name3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
SMILESCc1cc(NCCC(=O)NCC(F)(F)F)nc(-n2ccnc2)n1
InChIInChI=1S/C13H15F3N6O/c1-9-6-10(21-12(20-9)22-5-4-17-8-22)18-3-2-11(23)19-7-13(14,15)16/h4-6,8H,2-3,7H2,1H3,(H,19,23)(H,18,20,21)
InChIKeyIGGWHYLQGWMJSN-UHFFFAOYSA-N
XLogP1.45
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide (CID 174355883) is 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is Cc1cc(NCCC(=O)NCC(F)(F)F)nc(-n2ccnc2)n1.
What is the InChIKey of 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is IGGWHYLQGWMJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N6O/c1-9-6-10(21-12(20-9)22-5-4-17-8-22)18-3-2-11(23)19-7-13(14,15)16/h4-6,8H,2-3,7H2,1H3,(H,19,23)(H,18,20,21).
What are the key properties of 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide?
3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 328.30 g/mol, XLogP of 1.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 174355883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).