N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide

C16H16F3N5O2 — CID 135414561

IUPACN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N5O2/c1-9-8-10(2)21-14(20-9)24-15(23-13(25)16(17,18)19)22-11-4-6-12(26-3)7-5-11/h4-8H,1-3H3,(H2,20,21,22,23,24,25)
InChIKeyWUWINLFMWKFSAK-UHFFFAOYSA-N
MW367.33 g/mol
LogP2.88
Rot. Bonds3

About N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide

N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide (PubChem CID 135414561) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide
PubChem CID135414561
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC NameN-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide
SMILESCOc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H16F3N5O2/c1-9-8-10(2)21-14(20-9)24-15(23-13(25)16(17,18)19)22-11-4-6-12(26-3)7-5-11/h4-8H,1-3H3,(H2,20,21,22,23,24,25)
InChIKeyWUWINLFMWKFSAK-UHFFFAOYSA-N
XLogP2.88
TPSA88.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-fluorophenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135478200
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-2,2-dimethylpropanamide
CID 135437322
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-pentoxyphenyl)carbamimidoyl]-2,2-dimethylpropanamide
CID 135516398
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]propanamide
CID 135465299
1-(3,4-dichlorophenyl)-3-[N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422816
N-[N'-(4,6-dimethylpyrimidin-2-yl)-N-[3-(trifluoromethyl)phenyl]carbamimidoyl]acetamide
CID 135461570
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-phenylcarbamimidoyl]-4-fluorobenzamide
CID 135437318
1,1,1,4,4,4-hexafluorobutane-2,3-dione;N-(4-methoxyphenyl)-2,2-dimethylpropanamide
CID 158094253
1-(3-chlorophenyl)-3-[(E)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-ethoxyphenyl)carbamimidoyl]urea
CID 135422702
(2S)-N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-phenylmethoxyphenyl)carbamimidoyl]-2-phenylbutanamide
CID 135960927
N-[N-(3,4-dimethylphenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]benzamide
CID 135492102
N-[(Z)-N-(2,5-dichlorophenyl)-N'-(4,6-dimethylpyrimidin-2-yl)carbamimidoyl]-3,5-dimethoxybenzamide
CID 135437336

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide (CID 135414561) is N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide is COc1ccc(N/C(=N/c2nc(C)cc(C)n2)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide?
The InChIKey is WUWINLFMWKFSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c1-9-8-10(2)21-14(20-9)24-15(23-13(25)16(17,18)19)22-11-4-6-12(26-3)7-5-11/h4-8H,1-3H3,(H2,20,21,22,23,24,25).
What are the key properties of N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide?
N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide has a molecular weight of 367.33 g/mol, XLogP of 2.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-N'-(4,6-dimethylpyrimidin-2-yl)-N-(4-methoxyphenyl)carbamimidoyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 135414561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).