N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide

C16H16F3N5O — CID 135461570

IUPACN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
SMILESCC(=O)NC(=Nc1nc(C)cc(C)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O/c1-9-7-10(2)21-14(20-9)24-15(22-11(3)25)23-13-6-4-5-12(8-13)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22,23,24,25)
InChIKeyOMFYLWMXCSXISX-UHFFFAOYSA-N
MW351.33 g/mol
LogP3.35
Rot. Bonds2

About N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide

N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide (PubChem CID 135461570) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide.

Molecular Properties

Compound NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
PubChem CID135461570
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC NameN-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
SMILESCC(=O)NC(=Nc1nc(C)cc(C)n1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N5O/c1-9-7-10(2)21-14(20-9)24-15(22-11(3)25)23-13-6-4-5-12(8-13)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22,23,24,25)
InChIKeyOMFYLWMXCSXISX-UHFFFAOYSA-N
XLogP3.35
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 53.35
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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Related Compounds

N-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]acetamide
CID 970620
N-[(Z)-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135500733
1-(3-tert-butylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)guanidine
CID 58638812
3-acetamido-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 46513424
2-oxo-N-[3-(trifluoromethyl)phenyl]propanethioamide
CID 141059114
N-[3-(trifluoromethyl)phenyl]ethanethioamide
CID 3038368
2,3,5,6-tetrafluoro-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170317070
2-acetamido-N-[3-(trifluoromethyl)phenyl]propanamide
CID 78776683
2-hydroxy-2-methyl-N-[3-(trifluoromethyl)phenyl]propanamide
CID 71371552
1-hydroxy-3-[3-(trifluoromethyl)phenyl]urea
CID 4106892
2-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 47255196
2-(cyclopropylamino)-6-methyl-N-[3-(trifluoromethyl)phenyl]pyrimidine-4-carboxamide
CID 109319783

Frequently Asked Questions

What is the IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide?
The IUPAC name of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide (CID 135461570) is N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide.
What is the SMILES notation for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide?
The canonical SMILES for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide is CC(=O)NC(=Nc1nc(C)cc(C)n1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide?
The InChIKey is OMFYLWMXCSXISX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-9-7-10(2)21-14(20-9)24-15(22-11(3)25)23-13-6-4-5-12(8-13)16(17,18)19/h4-8H,1-3H3,(H2,20,21,22,23,24,25).
What are the key properties of N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide?
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide has a molecular weight of 351.33 g/mol, XLogP of 3.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide is sourced from PubChem (CID 135461570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).