N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline

C13H12F3N3O2 — CID 62809831

IUPACN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline
SMILESCOc1ncnc(OC)c1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12F3N3O2/c1-20-12-8(13(21-2)19-6-18-12)5-17-7-3-9(14)11(16)10(15)4-7/h3-4,6,17H,5H2,1-2H3
InChIKeyNLLIFELULGEBMM-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.52
Rot. Bonds5

About N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline (PubChem CID 62809831) has the molecular formula C13H12F3N3O2 and a molecular weight of 299.25 g/mol. Its IUPAC name is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline
PubChem CID62809831
Molecular FormulaC13H12F3N3O2
Molecular Weight299.25 g/mol
Exact Mass299.09
IUPAC NameN-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline
SMILESCOc1ncnc(OC)c1CNc1cc(F)c(F)c(F)c1
InChIInChI=1S/C13H12F3N3O2/c1-20-12-8(13(21-2)19-6-18-12)5-17-7-3-9(14)11(16)10(15)4-7/h3-4,6,17H,5H2,1-2H3
InChIKeyNLLIFELULGEBMM-UHFFFAOYSA-N
XLogP2.52
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3-fluoro-4-methylaniline
CID 43552216
4-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,5-dimethylaniline
CID 107571772
3-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-5-methoxyaniline
CID 82860183
2-bromo-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-6-fluoroaniline
CID 107597882
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-benzothiophen-5-amine
CID 43687800
3,4,5-trifluoro-N-[(4-methoxyphenyl)methyl]aniline
CID 62809233
4-chloro-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-iodoaniline
CID 107631477
3,4,5-trifluoro-N-(pyrimidin-2-ylmethyl)aniline
CID 62810285
1-[(4,6-dimethoxypyrimidin-5-yl)methylamino]-2-methylpropan-2-ol
CID 65103677
3,4,5-trifluoro-N-(2-methoxyethyl)aniline
CID 62811343
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2-(2-fluorophenyl)ethanamine
CID 43552162
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-2,3-dimethylaniline
CID 43552231

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline (CID 62809831) is N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline is COc1ncnc(OC)c1CNc1cc(F)c(F)c(F)c1.
What is the InChIKey of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline?
The InChIKey is NLLIFELULGEBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2/c1-20-12-8(13(21-2)19-6-18-12)5-17-7-3-9(14)11(16)10(15)4-7/h3-4,6,17H,5H2,1-2H3.
What are the key properties of N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline?
N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline has a molecular weight of 299.25 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 62809831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).