2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine

C17H19FN6 — CID 165158084

About 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine

2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine (PubChem CID 165158084) has the molecular formula C17H19FN6 and a molecular weight of 326.38 g/mol. Its IUPAC name is 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
• PubChem CID: 165158084
• Molecular Formula: C17H19FN6
• Molecular Weight: 326.38 g/mol
• Exact Mass: 326.17
• IUPAC Name: 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine
• SMILES: Cc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1
• InChI: InChI=1S/C17H19FN6/c1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13/h4-10H,19H2,1-3H3,(H,20,22,23)
• InChIKey: WGDKYGSTNBIGOD-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 81.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	326.38
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?

The IUPAC name of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine (CID 165158084) is 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine.

What is the SMILES notation for 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?

The canonical SMILES for 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine is Cc1cnc(Nc2ccc(N)c(F)c2)nc1-c1cnn(C(C)C)c1.

What is the InChIKey of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?

The InChIKey is WGDKYGSTNBIGOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN6/c1-10(2)24-9-12(8-21-24)16-11(3)7-20-17(23-16)22-13-4-5-15(19)14(18)6-13/h4-10H,19H2,1-3H3,(H,20,22,23).

What are the key properties of 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine?

2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine has a molecular weight of 326.38 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-4-N-[5-methyl-4-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 165158084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).