N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

C18H27N7O4 — CID 155698907

About N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (PubChem CID 155698907) has the molecular formula C18H27N7O4 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
• PubChem CID: 155698907
• Molecular Formula: C18H27N7O4
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.21
• IUPAC Name: N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide
• SMILES: COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(=O)COc1cnc(C)nc1
• InChI: InChI=1S/C18H27N7O4/c1-12-22-8-13(9-23-12)29-10-15(26)14(25-16(27)18(2,3)28-4)6-5-7-21-17(20)24-11-19/h8-9,14H,5-7,10H2,1-4H3,(H,25,27)(H3,20,21,24)
• InChIKey: CLHVGFADOQXTEJ-UHFFFAOYSA-N
• XLogP: -0.19
• TPSA: 164.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	-0.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

The IUPAC name of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide (CID 155698907) is N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide.

What is the SMILES notation for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

The canonical SMILES for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is COC(C)(C)C(=O)NC(CCC/N=C(\N)NC#N)C(=O)COc1cnc(C)nc1.

What is the InChIKey of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

The InChIKey is CLHVGFADOQXTEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O4/c1-12-22-8-13(9-23-12)29-10-15(26)14(25-16(27)18(2,3)28-4)6-5-7-21-17(20)24-11-19/h8-9,14H,5-7,10H2,1-4H3,(H,25,27)(H3,20,21,24).

What are the key properties of N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide?

N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide has a molecular weight of 405.46 g/mol, XLogP of -0.19, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[amino-(cyanoamino)methylidene]amino]-1-(2-methylpyrimidin-5-yl)oxy-2-oxohexan-3-yl]-2-methoxy-2-methylpropanamide is sourced from PubChem (CID 155698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).