2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide

C20H26N8O — CID 143890502

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide (PubChem CID 143890502) has the molecular formula C20H26N8O and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide
• PubChem CID: 143890502
• Molecular Formula: C20H26N8O
• Molecular Weight: 394.48 g/mol
• Exact Mass: 394.22
• IUPAC Name: 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide
• SMILES: [H]/N=C/C=C(\N)c1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1
• InChI: InChI=1S/C20H26N8O/c21-9-8-15(22)12-4-3-5-13(10-12)26-19-14(18(24)29)11-25-20(28-19)27-17-7-2-1-6-16(17)23/h3-5,8-11,16-17,21H,1-2,6-7,22-23H2,(H2,24,29)(H2,25,26,27,28)/b15-8-,21-9+/t16-,17+/m0/s1
• InChIKey: JYKVMEKHGOEQBT-ADBYMCFGSA-N
• XLogP: 1.95
• TPSA: 168.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.48
LogP ≤ 5	1.95
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-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide?

The IUPAC name of 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide (CID 143890502) is 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide is [H]/N=C/C=C(\N)c1cccc(Nc2nc(N[C@@H]3CCCC[C@@H]3N)ncc2C(N)=O)c1.

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

The InChIKey is JYKVMEKHGOEQBT-ADBYMCFGSA-N. The full InChI is InChI=1S/C20H26N8O/c21-9-8-15(22)12-4-3-5-13(10-12)26-19-14(18(24)29)11-25-20(28-19)27-17-7-2-1-6-16(17)23/h3-5,8-11,16-17,21H,1-2,6-7,22-23H2,(H2,24,29)(H2,25,26,27,28)/b15-8-,21-9+/t16-,17+/m0/s1.

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

2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 1.95, 7 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1R,2S)-2-aminocyclohexyl]amino]-4-[3-[(Z)-1-amino-3-iminoprop-1-enyl]anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 143890502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).