6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

C30H25N9O5 — CID 58687018

About 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide

6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (PubChem CID 58687018) has the molecular formula C30H25N9O5 and a molecular weight of 591.59 g/mol. Its IUPAC name is 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

Molecular Properties

• Compound Name: 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• PubChem CID: 58687018
• Molecular Formula: C30H25N9O5
• Molecular Weight: 591.59 g/mol
• Exact Mass: 591.20
• IUPAC Name: 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide
• SMILES: Nc1c(N2CCOc3ccc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6cc(-c7ncn[nH]7)ccc65)ncn4)cc32)c(=O)c1=O
• InChI: InChI=1S/C30H25N9O5/c31-24-25(27(41)26(24)40)39-7-8-44-23-6-1-15(9-22(23)39)12-32-29(42)20-11-21(34-13-33-20)30(43)37-19-5-3-16-10-17(2-4-18(16)19)28-35-14-36-38-28/h1-2,4,6,9-11,13-14,19H,3,5,7-8,12,31H2,(H,32,42)(H,37,43)(H,35,36,38)/t19-/m0/s1
• InChIKey: ADOIWTHHHPQZFQ-IBGZPJMESA-N
• XLogP: 1.32
• TPSA: 198.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.59
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The IUPAC name of 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide (CID 58687018) is 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide.

What is the SMILES notation for 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The canonical SMILES for 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is Nc1c(N2CCOc3ccc(CNC(=O)c4cc(C(=O)N[C@H]5CCc6cc(-c7ncn[nH]7)ccc65)ncn4)cc32)c(=O)c1=O.

What is the InChIKey of 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

The InChIKey is ADOIWTHHHPQZFQ-IBGZPJMESA-N. The full InChI is InChI=1S/C30H25N9O5/c31-24-25(27(41)26(24)40)39-7-8-44-23-6-1-15(9-22(23)39)12-32-29(42)20-11-21(34-13-33-20)30(43)37-19-5-3-16-10-17(2-4-18(16)19)28-35-14-36-38-28/h1-2,4,6,9-11,13-14,19H,3,5,7-8,12,31H2,(H,32,42)(H,37,43)(H,35,36,38)/t19-/m0/s1.

What are the key properties of 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide?

6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide has a molecular weight of 591.59 g/mol, XLogP of 1.32, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-[[4-(2-amino-3,4-dioxocyclobuten-1-yl)-2,3-dihydro-1,4-benzoxazin-6-yl]methyl]-4-N-[(1S)-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydro-1H-inden-1-yl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 58687018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).