2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea

C108H84Br4N20O9 — CID 158020712

IUPAC2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea
SMILESCC(C)(C#N)c1ccc(-c2nc(=O)[nH]c3cnc4ccc(-c5cccnc5)cc4c23)cc1.CC(C)(C#N)c1ccc(-c2nc(=O)[nH]c3cnc4ccc(Br)cc4c23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c(N)cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(Cc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.NC(N)=O
InChIInChI=1S/C26H19N5O.C21H15BrN4O.C20H14BrN3O3.C20H16BrN3O2.C20H16BrN3O.CH4N2O/c1-26(2,15-27)19-8-5-16(6-9-19)24-23-20-12-17(18-4-3-11-28-13-18)7-10-21(20)29-14-22(23)30-25(32)31-24;1-21(2,11-23)13-5-3-12(4-6-13)19-18-15-9-14(22)7-8-16(15)24-10-17(18)25-20(27)26-19;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-16(15)23-10-17(18)24(26)27;1-20(2,12-22)14-5-3-13(4-6-14)9-17-16-10-15(21)7-8-18(16)23-11-19(17)24(25)26;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-17(15)24-10-16(18)23;2-1(3)4/h3-14H,1-2H3,(H,30,31,32);3-10H,1-2H3,(H,25,26,27);3-10H,1-2H3;3-8,10-11H,9H2,1-2H3;3-10H,23H2,1-2H3;(H4,2,3,4)
InChIKeyFGAKJHVFTYAFGE-UHFFFAOYSA-N
MW2125.61 g/mol
LogP23.57
Rot. Bonds16

About 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea

2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea (PubChem CID 158020712) has the molecular formula C108H84Br4N20O9 and a molecular weight of 2125.61 g/mol. Its IUPAC name is 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea.

Molecular Properties

Compound Name2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea
PubChem CID158020712
Molecular FormulaC108H84Br4N20O9
Molecular Weight2125.61 g/mol
Exact Mass2120.35
IUPAC Name2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea
SMILESCC(C)(C#N)c1ccc(-c2nc(=O)[nH]c3cnc4ccc(-c5cccnc5)cc4c23)cc1.CC(C)(C#N)c1ccc(-c2nc(=O)[nH]c3cnc4ccc(Br)cc4c23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c(N)cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(Cc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.NC(N)=O
InChIInChI=1S/C26H19N5O.C21H15BrN4O.C20H14BrN3O3.C20H16BrN3O2.C20H16BrN3O.CH4N2O/c1-26(2,15-27)19-8-5-16(6-9-19)24-23-20-12-17(18-4-3-11-28-13-18)7-10-21(20)29-14-22(23)30-25(32)31-24;1-21(2,11-23)13-5-3-12(4-6-13)19-18-15-9-14(22)7-8-16(15)24-10-17(18)25-20(27)26-19;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-16(15)23-10-17(18)24(26)27;1-20(2,12-22)14-5-3-13(4-6-14)9-17-16-10-15(21)7-8-18(16)23-11-19(17)24(25)26;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-17(15)24-10-16(18)23;2-1(3)4/h3-14H,1-2H3,(H,30,31,32);3-10H,1-2H3,(H,25,26,27);3-10H,1-2H3;3-8,10-11H,9H2,1-2H3;3-10H,23H2,1-2H3;(H4,2,3,4)
InChIKeyFGAKJHVFTYAFGE-UHFFFAOYSA-N
XLogP23.57
TPSA503.34 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds16
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002125.61
LogP ≤ 523.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea with MolForge

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Related Compounds

2-[4-(3-Amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(9-bromopyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(9-pyridin-3-ylpyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile
CID 162249992

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea?
The IUPAC name of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea (CID 158020712) is 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea.
What is the SMILES notation for 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea?
The canonical SMILES for 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea is CC(C)(C#N)c1ccc(-c2nc(=O)[nH]c3cnc4ccc(-c5cccnc5)cc4c23)cc1.CC(C)(C#N)c1ccc(-c2nc(=O)[nH]c3cnc4ccc(Br)cc4c23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c(N)cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(C(=O)c2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.CC(C)(C#N)c1ccc(Cc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cc1.NC(N)=O.
What is the InChIKey of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea?
The InChIKey is FGAKJHVFTYAFGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O.C21H15BrN4O.C20H14BrN3O3.C20H16BrN3O2.C20H16BrN3O.CH4N2O/c1-26(2,15-27)19-8-5-16(6-9-19)24-23-20-12-17(18-4-3-11-28-13-18)7-10-21(20)29-14-22(23)30-25(32)31-24;1-21(2,11-23)13-5-3-12(4-6-13)19-18-15-9-14(22)7-8-16(15)24-10-17(18)25-20(27)26-19;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-16(15)23-10-17(18)24(26)27;1-20(2,12-22)14-5-3-13(4-6-14)9-17-16-10-15(21)7-8-18(16)23-11-19(17)24(25)26;1-20(2,11-22)13-5-3-12(4-6-13)19(25)18-15-9-14(21)7-8-17(15)24-10-16(18)23;2-1(3)4/h3-14H,1-2H3,(H,30,31,32);3-10H,1-2H3,(H,25,26,27);3-10H,1-2H3;3-8,10-11H,9H2,1-2H3;3-10H,23H2,1-2H3;(H4,2,3,4).
What are the key properties of 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea?
2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea has a molecular weight of 2125.61 g/mol, XLogP of 23.57, 16 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-6-bromoquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-(6-bromo-3-nitroquinoline-4-carbonyl)phenyl]-2-methylpropanenitrile;2-[4-[(6-bromo-3-nitroquinolin-4-yl)methyl]phenyl]-2-methylpropanenitrile;2-[4-(9-bromo-3-oxo-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]-2-methylpropanenitrile;2-methyl-2-[4-(3-oxo-9-pyridin-3-yl-4H-pyrimido[4,5-c]quinolin-1-yl)phenyl]propanenitrile;urea is sourced from PubChem (CID 158020712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).