(3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

C21H19F3N6O2 — CID 147039716

About (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one

(3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (PubChem CID 147039716) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

Molecular Properties

• Compound Name: (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
• PubChem CID: 147039716
• Molecular Formula: C21H19F3N6O2
• Molecular Weight: 444.42 g/mol
• Exact Mass: 444.15
• IUPAC Name: (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one
• SMILES: C[C@H](CC(=O)c1ncnc(N)c1CN)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1
• InChI: InChI=1S/C21H19F3N6O2/c1-10(4-17(31)19-13(8-25)20(26)28-9-27-19)15-7-18(32-30-15)16-6-11-5-12(21(22,23)24)2-3-14(11)29-16/h2-3,5,7,9-10H,4,6,8,25H2,1H3,(H2,26,27,28)/t10-/m1/s1
• InChIKey: AZFDKEJSGPTSSS-SNVBAGLBSA-N
• XLogP: 3.58
• TPSA: 133.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.42
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

The IUPAC name of (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one (CID 147039716) is (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one.

What is the SMILES notation for (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

The canonical SMILES for (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is C[C@H](CC(=O)c1ncnc(N)c1CN)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)on1.

What is the InChIKey of (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

The InChIKey is AZFDKEJSGPTSSS-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-10(4-17(31)19-13(8-25)20(26)28-9-27-19)15-7-18(32-30-15)16-6-11-5-12(21(22,23)24)2-3-14(11)29-16/h2-3,5,7,9-10H,4,6,8,25H2,1H3,(H2,26,27,28)/t10-/m1/s1.

What are the key properties of (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one?

(3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one has a molecular weight of 444.42 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[6-amino-5-(aminomethyl)pyrimidin-4-yl]-3-[5-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-3-yl]butan-1-one is sourced from PubChem (CID 147039716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).