3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline

C16H15FN4 — CID 136841353

IUPAC3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline
SMILESNc1cccc(C2CCNc3c4ccc(F)cc4nn32)c1
InChIInChI=1S/C16H15FN4/c17-11-4-5-13-14(9-11)20-21-15(6-7-19-16(13)21)10-2-1-3-12(18)8-10/h1-5,8-9,15,19H,6-7,18H2
InChIKeyJNHKNZAYCNWLCL-UHFFFAOYSA-N
MW282.32 g/mol
LogP3.16
Rot. Bonds1

About 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline

3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline (PubChem CID 136841353) has the molecular formula C16H15FN4 and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline.

Molecular Properties

Compound Name3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline
PubChem CID136841353
Molecular FormulaC16H15FN4
Molecular Weight282.32 g/mol
Exact Mass282.13
IUPAC Name3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline
SMILESNc1cccc(C2CCNc3c4ccc(F)cc4nn32)c1
InChIInChI=1S/C16H15FN4/c17-11-4-5-13-14(9-11)20-21-15(6-7-19-16(13)21)10-2-1-3-12(18)8-10/h1-5,8-9,15,19H,6-7,18H2
InChIKeyJNHKNZAYCNWLCL-UHFFFAOYSA-N
XLogP3.16
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-fluorophenyl)-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-8-amine
CID 136841492
3-(11-methyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraen-6-yl)aniline
CID 136840867
7-(3-fluorophenyl)-2,3-dimethyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 137011955
8-fluoro-4-propan-2-yl-1,2,3,4-tetrahydropyrimido[1,2-b]indazole
CID 137012280
6-(3,5-difluorophenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8,10,12-tetraene
CID 136840841
3-[2-(2-methylpropyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl]aniline
CID 136838919
7-(3-fluorophenyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136933815
(7R)-7-(3-aminophenyl)-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 137228120
4-(2-methylphenyl)-1,2,3,4-tetrahydropyrimido[1,2-b]indazole
CID 136840782
3-(2-pentan-2-yl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-7-yl)aniline
CID 136838692
6-(3-methylphenyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,8-diene
CID 136841536
2-ethyl-3-methyl-7-(3-methylphenyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine
CID 136837982

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline?
The IUPAC name of 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline (CID 136841353) is 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline.
What is the SMILES notation for 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline?
The canonical SMILES for 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline is Nc1cccc(C2CCNc3c4ccc(F)cc4nn32)c1.
What is the InChIKey of 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline?
The InChIKey is JNHKNZAYCNWLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN4/c17-11-4-5-13-14(9-11)20-21-15(6-7-19-16(13)21)10-2-1-3-12(18)8-10/h1-5,8-9,15,19H,6-7,18H2.
What are the key properties of 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline?
3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline has a molecular weight of 282.32 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluoro-1,2,3,4-tetrahydropyrimido[1,2-b]indazol-4-yl)aniline is sourced from PubChem (CID 136841353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).