5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine

C12H10F2N4 — CID 138718892

IUPAC5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine
SMILESNc1ccc(F)c(C#CC2=CNC(N)N=C2)c1F
InChIInChI=1S/C12H10F2N4/c13-9-3-4-10(15)11(14)8(9)2-1-7-5-17-12(16)18-6-7/h3-6,12,17H,15-16H2
InChIKeyRCPJPVRUHPXYHV-UHFFFAOYSA-N
MW248.24 g/mol
LogP0.70
Rot. Bonds

About 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine

5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine (PubChem CID 138718892) has the molecular formula C12H10F2N4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine
PubChem CID138718892
Molecular FormulaC12H10F2N4
Molecular Weight248.24 g/mol
Exact Mass248.09
IUPAC Name5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine
SMILESNc1ccc(F)c(C#CC2=CNC(N)N=C2)c1F
InChIInChI=1S/C12H10F2N4/c13-9-3-4-10(15)11(14)8(9)2-1-7-5-17-12(16)18-6-7/h3-6,12,17H,15-16H2
InChIKeyRCPJPVRUHPXYHV-UHFFFAOYSA-N
XLogP0.70
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,3-dimethyl-2H-pyrazin-2-amine
CID 138718894
N-[5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-2-pyridinyl]acetamide
CID 134260585
3-[(E)-3-ethyl-4-(methylamino)pent-3-en-1-ynyl]-2,4-difluoroaniline
CID 138718942
3-[2-(1-ethylpyrazolo[4,5-b]pyridin-6-yl)ethynyl]-2,4-difluoroaniline
CID 171465908
3,4-difluorobenzene-1,2-diamine
CID 2736753
2-(4-aminophenyl)-4-fluoro-1H-benzimidazol-5-amine
CID 171780777
3-amino-2-fluoro-6-methylbenzonitrile
CID 83410294
3-fluorobenzene-1,2,4-triamine
CID 89010456
2,8-difluoronaphthalene-1,5-diamine
CID 18457200
5-[2-(3-amino-2,6-difluorophenyl)ethenyl]-3-ethyl-1,2-dihydropyridin-2-amine
CID 138718380
2,4-difluoro-3-(3,3,3-trifluoropropyl)aniline
CID 134441896
4-fluoro-2-iodobenzene-1,3-diamine
CID 135395533

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine?
The IUPAC name of 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine (CID 138718892) is 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine.
What is the SMILES notation for 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine?
The canonical SMILES for 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine is Nc1ccc(F)c(C#CC2=CNC(N)N=C2)c1F.
What is the InChIKey of 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine?
The InChIKey is RCPJPVRUHPXYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N4/c13-9-3-4-10(15)11(14)8(9)2-1-7-5-17-12(16)18-6-7/h3-6,12,17H,15-16H2.
What are the key properties of 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine?
5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine has a molecular weight of 248.24 g/mol, XLogP of 0.70, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-amino-2,6-difluorophenyl)ethynyl]-1,2-dihydropyrimidin-2-amine is sourced from PubChem (CID 138718892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).