7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione

C43H49N9O9 — CID 158851260

IUPAC7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione
SMILESCn1c(=O)c2cc([N+](=O)[O-])c(/N=N/c3cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c4ccccc4)c3O)cc2n(C)c1=O.Cn1c(=O)c2cc([N+](=O)[O-])c(N)cc2n(C)c1=O
InChIInChI=1S/C33H39N5O5.C10H10N4O4/c1-31(2,3)19-32(4,5)21-15-23(33(6,7)20-13-11-10-12-14-20)28(39)25(16-21)35-34-24-18-26-22(17-27(24)38(42)43)29(40)37(9)30(41)36(26)8;1-12-7-4-6(11)8(14(17)18)3-5(7)9(15)13(2)10(12)16/h10-18,39H,19H2,1-9H3;3-4H,11H2,1-2H3/b35-34+;
InChIKeyIZMARTZXZKAHCR-LOSWNTLOSA-N
MW835.92 g/mol
LogP7.03
Rot. Bonds8

About 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione

7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione (PubChem CID 158851260) has the molecular formula C43H49N9O9 and a molecular weight of 835.92 g/mol. Its IUPAC name is 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione.

Molecular Properties

Compound Name7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione
PubChem CID158851260
Molecular FormulaC43H49N9O9
Molecular Weight835.92 g/mol
Exact Mass835.37
IUPAC Name7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione
SMILESCn1c(=O)c2cc([N+](=O)[O-])c(/N=N/c3cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c4ccccc4)c3O)cc2n(C)c1=O.Cn1c(=O)c2cc([N+](=O)[O-])c(N)cc2n(C)c1=O
InChIInChI=1S/C33H39N5O5.C10H10N4O4/c1-31(2,3)19-32(4,5)21-15-23(33(6,7)20-13-11-10-12-14-20)28(39)25(16-21)35-34-24-18-26-22(17-27(24)38(42)43)29(40)37(9)30(41)36(26)8;1-12-7-4-6(11)8(14(17)18)3-5(7)9(15)13(2)10(12)16/h10-18,39H,19H2,1-9H3;3-4H,11H2,1-2H3/b35-34+;
InChIKeyIZMARTZXZKAHCR-LOSWNTLOSA-N
XLogP7.03
TPSA245.25 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.92
LogP ≤ 57.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione?
The IUPAC name of 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione (CID 158851260) is 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione.
What is the SMILES notation for 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione?
The canonical SMILES for 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione is Cn1c(=O)c2cc([N+](=O)[O-])c(/N=N/c3cc(C(C)(C)CC(C)(C)C)cc(C(C)(C)c4ccccc4)c3O)cc2n(C)c1=O.Cn1c(=O)c2cc([N+](=O)[O-])c(N)cc2n(C)c1=O.
What is the InChIKey of 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione?
The InChIKey is IZMARTZXZKAHCR-LOSWNTLOSA-N. The full InChI is InChI=1S/C33H39N5O5.C10H10N4O4/c1-31(2,3)19-32(4,5)21-15-23(33(6,7)20-13-11-10-12-14-20)28(39)25(16-21)35-34-24-18-26-22(17-27(24)38(42)43)29(40)37(9)30(41)36(26)8;1-12-7-4-6(11)8(14(17)18)3-5(7)9(15)13(2)10(12)16/h10-18,39H,19H2,1-9H3;3-4H,11H2,1-2H3/b35-34+;.
What are the key properties of 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione?
7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione has a molecular weight of 835.92 g/mol, XLogP of 7.03, 8 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1,3-dimethyl-6-nitroquinazoline-2,4-dione;7-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-1,3-dimethyl-6-nitroquinazoline-2,4-dione is sourced from PubChem (CID 158851260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).