5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine

C12H10F3N5O — CID 123591076

IUPAC5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(OC(F)F)c(F)c1)c1c(N)ncnc1N
InChIInChI=1S/C12H10F3N5O/c13-6-3-5(1-2-7(6)21-12(14)15)9(16)8-10(17)19-4-20-11(8)18/h1-4,12,16H,(H4,17,18,19,20)/b16-9+
InChIKeyGGXLLEXEBKSOQA-CXUHLZMHSA-N
MW297.24 g/mol
LogP1.80
Rot. Bonds4

About 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine

5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine (PubChem CID 123591076) has the molecular formula C12H10F3N5O and a molecular weight of 297.24 g/mol. Its IUPAC name is 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine
PubChem CID123591076
Molecular FormulaC12H10F3N5O
Molecular Weight297.24 g/mol
Exact Mass297.08
IUPAC Name5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine
SMILES[H]/N=C(\c1ccc(OC(F)F)c(F)c1)c1c(N)ncnc1N
InChIInChI=1S/C12H10F3N5O/c13-6-3-5(1-2-7(6)21-12(14)15)9(16)8-10(17)19-4-20-11(8)18/h1-4,12,16H,(H4,17,18,19,20)/b16-9+
InChIKeyGGXLLEXEBKSOQA-CXUHLZMHSA-N
XLogP1.80
TPSA110.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

7-[(1S)-1-[[6-amino-5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-methyl-6-phenyl-[1,3]thiazolo[3,2-a]pyridin-5-one
CID 166857094
5-[4-(3,4-dimethoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184743
4-(difluoromethoxy)-3-fluorobenzamide
CID 90825397
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
4-(difluoromethoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666402
5-[4-(3-methoxyphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184725
5-[4-(4-ethylphenoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 145184739
4-(difluoromethoxy)-3-fluoro-N-methylbenzamide
CID 126769270
N-[2-[[6-amino-5-(3-fluoro-4-methoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]-1-(3-chloro-2-methylanilino)propyl]-N-phenylformamide
CID 166988487
1-(difluoromethoxy)-2,4-difluorobenzene
CID 18344090
3-(difluoromethoxy)-4-methylbenzenecarboximidamide
CID 107657251
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396

Frequently Asked Questions

What is the IUPAC name of 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine?
The IUPAC name of 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine (CID 123591076) is 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine?
The canonical SMILES for 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine is [H]/N=C(\c1ccc(OC(F)F)c(F)c1)c1c(N)ncnc1N.
What is the InChIKey of 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine?
The InChIKey is GGXLLEXEBKSOQA-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H10F3N5O/c13-6-3-5(1-2-7(6)21-12(14)15)9(16)8-10(17)19-4-20-11(8)18/h1-4,12,16H,(H4,17,18,19,20)/b16-9+.
What are the key properties of 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine?
5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine has a molecular weight of 297.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(difluoromethoxy)-3-fluorobenzenecarboximidoyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 123591076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).