2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide

C21H30N8O — CID 123167632

About 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide

2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide (PubChem CID 123167632) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide
• PubChem CID: 123167632
• Molecular Formula: C21H30N8O
• Molecular Weight: 410.53 g/mol
• Exact Mass: 410.25
• IUPAC Name: 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide
• SMILES: [H]/N=C/CC(C)Nc1cccc(Nc2nc(NC3CCCCC3N)ncc2C(N)=O)c1
• InChI: InChI=1S/C21H30N8O/c1-13(9-10-22)26-14-5-4-6-15(11-14)27-20-16(19(24)30)12-25-21(29-20)28-18-8-3-2-7-17(18)23/h4-6,10-13,17-18,22,26H,2-3,7-9,23H2,1H3,(H2,24,30)(H2,25,27,28,29)/b22-10+
• InChIKey: OEESRGRGPKZMOE-LSHDLFTRSA-N
• XLogP: 2.84
• TPSA: 154.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide (CID 123167632) is 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide.

What is the SMILES notation for 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide?

The canonical SMILES for 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide is [H]/N=C/CC(C)Nc1cccc(Nc2nc(NC3CCCCC3N)ncc2C(N)=O)c1.

What is the InChIKey of 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide?

The InChIKey is OEESRGRGPKZMOE-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H30N8O/c1-13(9-10-22)26-14-5-4-6-15(11-14)27-20-16(19(24)30)12-25-21(29-20)28-18-8-3-2-7-17(18)23/h4-6,10-13,17-18,22,26H,2-3,7-9,23H2,1H3,(H2,24,30)(H2,25,27,28,29)/b22-10+.

What are the key properties of 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide?

2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide has a molecular weight of 410.53 g/mol, XLogP of 2.84, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-aminocyclohexyl)amino]-4-[3-(4-iminobutan-2-ylamino)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 123167632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).