5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one

C22H17F3N6O3 — CID 58182539

About 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one

5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 58182539) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 58182539
• Molecular Formula: C22H17F3N6O3
• Molecular Weight: 470.41 g/mol
• Exact Mass: 470.13
• IUPAC Name: 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CNC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1
• InChI: InChI=1S/C22H17F3N6O3/c1-10(4-17(32)19-13-8-26-21(33)30-20(13)28-9-27-19)18-7-16(31-34-18)15-6-11-5-12(22(23,24)25)2-3-14(11)29-15/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,26,27,28,30,33)/t10-/m0/s1
• InChIKey: ZNTAOGDANXMXRQ-JTQLQIEISA-N
• XLogP: 4.17
• TPSA: 122.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.41
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one (CID 58182539) is 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one is C[C@@H](CC(=O)c1ncnc2c1CNC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)cc3C2)no1.

What is the InChIKey of 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZNTAOGDANXMXRQ-JTQLQIEISA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-10(4-17(32)19-13-8-26-21(33)30-20(13)28-9-27-19)18-7-16(31-34-18)15-6-11-5-12(22(23,24)25)2-3-14(11)29-15/h2-3,5,7,9-10H,4,6,8H2,1H3,(H2,26,27,28,30,33)/t10-/m0/s1.

What are the key properties of 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one?

5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 470.41 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butanoyl]-3,4-dihydro-1H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 58182539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).