6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol

C20H27BrFN7O4 — CID 143754276

About 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol

6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol (PubChem CID 143754276) has the molecular formula C20H27BrFN7O4 and a molecular weight of 528.38 g/mol. Its IUPAC name is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol.

Molecular Properties

• Compound Name: 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol
• PubChem CID: 143754276
• Molecular Formula: C20H27BrFN7O4
• Molecular Weight: 528.38 g/mol
• Exact Mass: 527.13
• IUPAC Name: 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol
• SMILES: Cc1nc(C(=O)NCc2ccc(F)c(Br)c2)cc(/C(N)=N/N(C)N)n1.OC[C@@H]1COCCO1
• InChI: InChI=1S/C15H17BrFN7O.C5H10O3/c1-8-21-12(14(18)23-24(2)19)6-13(22-8)15(25)20-7-9-3-4-11(17)10(16)5-9;6-3-5-4-7-1-2-8-5/h3-6H,7,19H2,1-2H3,(H2,18,23)(H,20,25);5-6H,1-4H2/t;5-/m.1/s1
• InChIKey: BGECUMYHTRCNFV-QDXATWJZSA-N
• XLogP: 0.44
• TPSA: 161.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.38
LogP ≤ 5	0.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol?

The IUPAC name of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol (CID 143754276) is 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol.

What is the SMILES notation for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol?

The canonical SMILES for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol is Cc1nc(C(=O)NCc2ccc(F)c(Br)c2)cc(/C(N)=N/N(C)N)n1.OC[C@@H]1COCCO1.

What is the InChIKey of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol?

The InChIKey is BGECUMYHTRCNFV-QDXATWJZSA-N. The full InChI is InChI=1S/C15H17BrFN7O.C5H10O3/c1-8-21-12(14(18)23-24(2)19)6-13(22-8)15(25)20-7-9-3-4-11(17)10(16)5-9;6-3-5-4-7-1-2-8-5/h3-6H,7,19H2,1-2H3,(H2,18,23)(H,20,25);5-6H,1-4H2/t;5-/m.1/s1.

What are the key properties of 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol?

6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol has a molecular weight of 528.38 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(Z)-N'-[amino(methyl)amino]carbamimidoyl]-N-[(3-bromo-4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide;[(2R)-1,4-dioxan-2-yl]methanol is sourced from PubChem (CID 143754276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).