[1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

C24H26F3N5O5 — CID 91370658

About [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid

[1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (PubChem CID 91370658) has the molecular formula C24H26F3N5O5 and a molecular weight of 521.50 g/mol. Its IUPAC name is [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
• PubChem CID: 91370658
• Molecular Formula: C24H26F3N5O5
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.19
• IUPAC Name: [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid
• SMILES: C[C@H]1CN(CC(CC(=O)N2CCc3c(nc(-c4ccccc4)nc3C(F)(F)F)C2)NC(=O)O)C(=O)CO1
• InChI: InChI=1S/C24H26F3N5O5/c1-14-10-32(20(34)13-37-14)11-16(28-23(35)36)9-19(33)31-8-7-17-18(12-31)29-22(15-5-3-2-4-6-15)30-21(17)24(25,26)27/h2-6,14,16,28H,7-13H2,1H3,(H,35,36)/t14-,16?/m0/s1
• InChIKey: OYKRTHZDBLBNKK-LBAUFKAWSA-N
• XLogP: 2.32
• TPSA: 124.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The IUPAC name of [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid (CID 91370658) is [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid.

What is the SMILES notation for [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The canonical SMILES for [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is C[C@H]1CN(CC(CC(=O)N2CCc3c(nc(-c4ccccc4)nc3C(F)(F)F)C2)NC(=O)O)C(=O)CO1.

What is the InChIKey of [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

The InChIKey is OYKRTHZDBLBNKK-LBAUFKAWSA-N. The full InChI is InChI=1S/C24H26F3N5O5/c1-14-10-32(20(34)13-37-14)11-16(28-23(35)36)9-19(33)31-8-7-17-18(12-31)29-22(15-5-3-2-4-6-15)30-21(17)24(25,26)27/h2-6,14,16,28H,7-13H2,1H3,(H,35,36)/t14-,16?/m0/s1.

What are the key properties of [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid?

[1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid has a molecular weight of 521.50 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2S)-2-methyl-5-oxomorpholin-4-yl]-4-oxo-4-[2-phenyl-4-(trifluoromethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]butan-2-yl]carbamic acid is sourced from PubChem (CID 91370658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).