2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide

C19H24BrN9O — CID 143890369

About 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide (PubChem CID 143890369) has the molecular formula C19H24BrN9O and a molecular weight of 474.37 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
• PubChem CID: 143890369
• Molecular Formula: C19H24BrN9O
• Molecular Weight: 474.37 g/mol
• Exact Mass: 473.13
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide
• SMILES: [H]/N=C/C=N\Nc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1Br
• InChI: InChI=1S/C19H24BrN9O/c20-13-6-5-11(9-16(13)29-25-8-7-21)26-18-12(17(23)30)10-24-19(28-18)27-15-4-2-1-3-14(15)22/h5-10,14-15,21,29H,1-4,22H2,(H2,23,30)(H2,24,26,27,28)/b21-7+,25-8-/t14-,15+/m0/s1
• InChIKey: STMIZGVZBTWZNA-IHQCEWGVSA-N
• XLogP: 2.81
• TPSA: 167.19 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.37
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide (CID 143890369) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide is [H]/N=C/C=N\Nc1cc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)ccc1Br.

What is the InChIKey of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide?

The InChIKey is STMIZGVZBTWZNA-IHQCEWGVSA-N. The full InChI is InChI=1S/C19H24BrN9O/c20-13-6-5-11(9-16(13)29-25-8-7-21)26-18-12(17(23)30)10-24-19(28-18)27-15-4-2-1-3-14(15)22/h5-10,14-15,21,29H,1-4,22H2,(H2,23,30)(H2,24,26,27,28)/b21-7+,25-8-/t14-,15+/m0/s1.

What are the key properties of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide?

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 474.37 g/mol, XLogP of 2.81, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[4-bromo-3-[(2Z)-2-(2-iminoethylidene)hydrazinyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 143890369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).