3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

C24H32F3N5O5 — CID 155829776

About 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid

3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (PubChem CID 155829776) has the molecular formula C24H32F3N5O5 and a molecular weight of 527.54 g/mol. Its IUPAC name is 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155829776
• Molecular Formula: C24H32F3N5O5
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.24
• IUPAC Name: 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)C2CCOCC2)CC3)C1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H31N5O3.C2HF3O2/c1-25-10-7-22(19(25)29)16-27(20-23-8-2-9-24-20)15-21(22)5-11-26(12-6-21)18(28)17-3-13-30-14-4-17;3-2(4,5)1(6)7/h2,8-9,17H,3-7,10-16H2,1H3;(H,6,7)
• InChIKey: UGRWZLIBSUAKQH-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 116.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid (CID 155829776) is 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is CN1CCC2(CN(c3ncccn3)CC23CCN(C(=O)C2CCOCC2)CC3)C1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is UGRWZLIBSUAKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3.C2HF3O2/c1-25-10-7-22(19(25)29)16-27(20-23-8-2-9-24-20)15-21(22)5-11-26(12-6-21)18(28)17-3-13-30-14-4-17;3-2(4,5)1(6)7/h2,8-9,17H,3-7,10-16H2,1H3;(H,6,7).

What are the key properties of 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid?

3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 527.54 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-9-(oxane-4-carbonyl)-13-pyrimidin-2-yl-3,9,13-triazadispiro[4.0.56.35]tetradecan-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).