2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

C19H21FN8O — CID 144694428

IUPAC2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(/c1cc(N2CCn3ncnc3C2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C19H21FN8O/c1-11(2)29-16-5-12(14(21)6-13(16)20)19(22)15-7-17(24-9-23-15)27-3-4-28-18(8-27)25-10-26-28/h5-7,9-11,22H,3-4,8,21H2,1-2H3/b22-19+
InChIKeyRJRRKRIIULZEKJ-ZBJSNUHESA-N
MW396.43 g/mol
LogP2.01
Rot. Bonds5

About 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline

2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (PubChem CID 144694428) has the molecular formula C19H21FN8O and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.

Molecular Properties

Compound Name2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
PubChem CID144694428
Molecular FormulaC19H21FN8O
Molecular Weight396.43 g/mol
Exact Mass396.18
IUPAC Name2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
SMILES[H]/N=C(/c1cc(N2CCn3ncnc3C2)ncn1)c1cc(OC(C)C)c(F)cc1N
InChIInChI=1S/C19H21FN8O/c1-11(2)29-16-5-12(14(21)6-13(16)20)19(22)15-7-17(24-9-23-15)27-3-4-28-18(8-27)25-10-26-28/h5-7,9-11,22H,3-4,8,21H2,1-2H3/b22-19+
InChIKeyRJRRKRIIULZEKJ-ZBJSNUHESA-N
XLogP2.01
TPSA118.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(4-cyclopropylpiperazin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline
CID 123529164
(3R)-1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 144694583
3-[4-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-ol
CID 123564339
1-[6-(2-amino-4-fluoro-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]-N,N-dimethylpyrrolidin-3-amine
CID 130372431
5-fluoro-2-[6-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 130372423
2-[6-(3,3-difluoropyrrolidin-1-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-(1-methylcyclopropyl)oxyaniline
CID 123628878
5-fluoro-2-[6-(4-fluoro-4-methanimidoylpiperidin-1-yl)pyrimidine-4-carboximidoyl]-4-(1-methylcyclopropyl)oxyaniline
CID 123862470
4-propan-2-yloxy-2-(6-pyrrolidin-1-ylpyrimidine-4-carboximidoyl)aniline
CID 123143355
5-fluoro-4-(1-methylcyclopropyl)oxy-2-[6-[(3S)-3-methylpyrrolidin-1-yl]pyrimidine-4-carboximidoyl]aniline
CID 144694862
(3R)-1-[6-[2-amino-4-fluoro-5-(1-methylcyclopropyl)oxybenzenecarboximidoyl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 130414241
5-fluoro-2-[6-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)pyrimidine-4-carboximidoyl]-4-propan-2-yloxyaniline
CID 123315243
1-[6-(2-amino-5-propan-2-yloxybenzenecarboximidoyl)pyrimidin-4-yl]piperidin-4-ol
CID 123896610

Frequently Asked Questions

What is the IUPAC name of 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The IUPAC name of 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline (CID 144694428) is 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline.
What is the SMILES notation for 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The canonical SMILES for 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is [H]/N=C(/c1cc(N2CCn3ncnc3C2)ncn1)c1cc(OC(C)C)c(F)cc1N.
What is the InChIKey of 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
The InChIKey is RJRRKRIIULZEKJ-ZBJSNUHESA-N. The full InChI is InChI=1S/C19H21FN8O/c1-11(2)29-16-5-12(14(21)6-13(16)20)19(22)15-7-17(24-9-23-15)27-3-4-28-18(8-27)25-10-26-28/h5-7,9-11,22H,3-4,8,21H2,1-2H3/b22-19+.
What are the key properties of 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline?
2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline has a molecular weight of 396.43 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)pyrimidine-4-carboximidoyl]-5-fluoro-4-propan-2-yloxyaniline is sourced from PubChem (CID 144694428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).