methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C25H30N4O6 — CID 86760630

About methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 86760630) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 86760630
• Molecular Formula: C25H30N4O6
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.22
• IUPAC Name: methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccc(N(C)C)cc3c2=O)cc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H30N4O6/c1-25(2,3)35-24(33)27-20(22(31)34-6)13-15-7-9-16(10-8-15)29-21(30)18-14-17(28(4)5)11-12-19(18)26-23(29)32/h7-12,14,20H,13H2,1-6H3,(H,26,32)(H,27,33)/t20-/m0/s1
• InChIKey: CNONSPKGVFKXEA-FQEVSTJZSA-N
• XLogP: 2.35
• TPSA: 122.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 86760630) is methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(-n2c(=O)[nH]c3ccc(N(C)C)cc3c2=O)cc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is CNONSPKGVFKXEA-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-25(2,3)35-24(33)27-20(22(31)34-6)13-15-7-9-16(10-8-15)29-21(30)18-14-17(28(4)5)11-12-19(18)26-23(29)32/h7-12,14,20H,13H2,1-6H3,(H,26,32)(H,27,33)/t20-/m0/s1.

What are the key properties of methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 482.54 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[4-[6-(dimethylamino)-2,4-dioxo-1H-quinazolin-3-yl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 86760630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).