4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline

C12H12FN3O — CID 114839278

IUPAC4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
SMILESCOc1cc(NCc2ncccn2)ccc1F
InChIInChI=1S/C12H12FN3O/c1-17-11-7-9(3-4-10(11)13)16-8-12-14-5-2-6-15-12/h2-7,16H,8H2,1H3
InChIKeyCOQXXSCXZKPZAC-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.24
Rot. Bonds4

About 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline

4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline (PubChem CID 114839278) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
PubChem CID114839278
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
SMILESCOc1cc(NCc2ncccn2)ccc1F
InChIInChI=1S/C12H12FN3O/c1-17-11-7-9(3-4-10(11)13)16-8-12-14-5-2-6-15-12/h2-7,16H,8H2,1H3
InChIKeyCOQXXSCXZKPZAC-UHFFFAOYSA-N
XLogP2.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-fluoro-3-methoxy-N-[(2,4,5-trifluorophenyl)methyl]aniline
CID 105022434
4-fluoro-3-methoxy-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 114838475
N'-(4-fluoro-3-methoxyphenyl)ethane-1,2-diamine
CID 114839038
N-ethyl-4-fluoro-3-methoxyaniline;hydrochloride
CID 67609576
N-[(2-ethylpyrazol-3-yl)methyl]-4-fluoro-3-methoxyaniline
CID 114838297
N-(1,3-benzothiazol-2-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114839332
3-methoxy-N-(pyrimidin-2-ylmethyl)aniline
CID 62698211
N-[(2-bromo-3-fluorophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114839488
4-fluoro-3-methoxy-N-(2-phenoxyethyl)aniline
CID 114839538
4-fluoro-N-(1H-imidazol-5-ylmethyl)-3-methoxyaniline
CID 59728218
4-fluoro-3-methoxy-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 114838877
N-[(3,4-dibromophenyl)methyl]-4-fluoro-3-methoxyaniline
CID 114838318

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline?
The IUPAC name of 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline (CID 114839278) is 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline.
What is the SMILES notation for 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline?
The canonical SMILES for 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline is COc1cc(NCc2ncccn2)ccc1F.
What is the InChIKey of 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline?
The InChIKey is COQXXSCXZKPZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-17-11-7-9(3-4-10(11)13)16-8-12-14-5-2-6-15-12/h2-7,16H,8H2,1H3.
What are the key properties of 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline?
4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline has a molecular weight of 233.25 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methoxy-N-(pyrimidin-2-ylmethyl)aniline is sourced from PubChem (CID 114839278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).