3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

C18H17F3N8O3 — CID 149092691

About 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 149092691) has the molecular formula C18H17F3N8O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
• PubChem CID: 149092691
• Molecular Formula: C18H17F3N8O3
• Molecular Weight: 450.38 g/mol
• Exact Mass: 450.14
• IUPAC Name: 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
• SMILES: NCc1c(N)ncnc1C(=O)NCc1cc(C(=O)Nc2ccc(N)c(C(F)(F)F)c2)on1
• InChI: InChI=1S/C18H17F3N8O3/c19-18(20,21)11-3-8(1-2-12(11)23)28-16(30)13-4-9(29-32-13)6-25-17(31)14-10(5-22)15(24)27-7-26-14/h1-4,7H,5-6,22-23H2,(H,25,31)(H,28,30)(H2,24,26,27)
• InChIKey: QSSDDVALTYPXDX-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 188.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.38
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

The IUPAC name of 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (CID 149092691) is 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

What is the SMILES notation for 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

The canonical SMILES for 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is NCc1c(N)ncnc1C(=O)NCc1cc(C(=O)Nc2ccc(N)c(C(F)(F)F)c2)on1.

What is the InChIKey of 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

The InChIKey is QSSDDVALTYPXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N8O3/c19-18(20,21)11-3-8(1-2-12(11)23)28-16(30)13-4-9(29-32-13)6-25-17(31)14-10(5-22)15(24)27-7-26-14/h1-4,7H,5-6,22-23H2,(H,25,31)(H,28,30)(H2,24,26,27).

What are the key properties of 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?

3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 450.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 149092691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).