N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide

C19H17ClFIN4O2 — CID 170209336

About N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide

N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 170209336) has the molecular formula C19H17ClFIN4O2 and a molecular weight of 514.73 g/mol. Its IUPAC name is N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
• PubChem CID: 170209336
• Molecular Formula: C19H17ClFIN4O2
• Molecular Weight: 514.73 g/mol
• Exact Mass: 514.01
• IUPAC Name: N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide
• SMILES: Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N(I)Cc1cccc(F)c1Cl
• InChI: InChI=1S/C19H17ClFIN4O2/c1-10-13(18(27)26(22)8-11-4-3-5-12(21)15(11)20)14-16(25-19(2)6-7-19)23-9-24-17(14)28-10/h3-5,9H,6-8H2,1-2H3,(H,23,24,25)
• InChIKey: VNAZZSMPCWGEET-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.73
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?

The IUPAC name of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide (CID 170209336) is N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide.

What is the SMILES notation for N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?

The canonical SMILES for N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide is Cc1oc2ncnc(NC3(C)CC3)c2c1C(=O)N(I)Cc1cccc(F)c1Cl.

What is the InChIKey of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?

The InChIKey is VNAZZSMPCWGEET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFIN4O2/c1-10-13(18(27)26(22)8-11-4-3-5-12(21)15(11)20)14-16(25-19(2)6-7-19)23-9-24-17(14)28-10/h3-5,9H,6-8H2,1-2H3,(H,23,24,25).

What are the key properties of N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide?

N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 514.73 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chloro-3-fluorophenyl)methyl]-N-iodo-6-methyl-4-[(1-methylcyclopropyl)amino]furo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 170209336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).