2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea

C58H63Br4Cl7N14O9 — CID 158466368

About 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea

2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea (PubChem CID 158466368) has the molecular formula C58H63Br4Cl7N14O9 and a molecular weight of 1668.02 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea.

Molecular Properties

• Compound Name: 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea
• PubChem CID: 158466368
• Molecular Formula: C58H63Br4Cl7N14O9
• Molecular Weight: 1668.02 g/mol
• Exact Mass: 1659.95
• IUPAC Name: 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)c1ccccc1.Clc1nc(Cl)c2cc(Cl)c(Br)cc2n1.NC(N)=O.Nc1cc(Br)c(Cl)cc1C(=O)O.O=c1[nH]c(=O)c2cc(Cl)c(Br)cc2[nH]1
• InChI: InChI=1S/C17H19BrCl2N4O2.C9H18N2O2.C8H2BrCl3N2.C8H4BrClN2O2.C8H11N.C7H5BrClNO2.CH4N2O/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-2-6-3(1-5(4)10)7(11)14-8(12)13-6;9-4-2-6-3(1-5(4)10)7(13)12-8(14)11-6;1-9(2)8-6-4-3-5-7-8;8-4-2-6(10)3(7(11)12)1-5(4)9;2-1(3)4/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H;1-2H,(H2,11,12,13,14);3-7H,1-2H3;1-2H,10H2,(H,11,12);(H4,2,3,4)
• InChIKey: HFUKSHLYOVINRL-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 327.30 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1668.02
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea?

The IUPAC name of 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea (CID 158466368) is 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea.

What is the SMILES notation for 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea?

The canonical SMILES for 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea is CC(C)(C)OC(=O)N1CCN(c2nc(Cl)nc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CN(C)c1ccccc1.Clc1nc(Cl)c2cc(Cl)c(Br)cc2n1.NC(N)=O.Nc1cc(Br)c(Cl)cc1C(=O)O.O=c1[nH]c(=O)c2cc(Cl)c(Br)cc2[nH]1.

What is the InChIKey of 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea?

The InChIKey is HFUKSHLYOVINRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrCl2N4O2.C9H18N2O2.C8H2BrCl3N2.C8H4BrClN2O2.C8H11N.C7H5BrClNO2.CH4N2O/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)14-10-8-12(19)11(18)9-13(10)21-15(20)22-14;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-4-2-6-3(1-5(4)10)7(11)14-8(12)13-6;9-4-2-6-3(1-5(4)10)7(13)12-8(14)11-6;1-9(2)8-6-4-3-5-7-8;8-4-2-6(10)3(7(11)12)1-5(4)9;2-1(3)4/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H;1-2H,(H2,11,12,13,14);3-7H,1-2H3;1-2H,10H2,(H,11,12);(H4,2,3,4).

What are the key properties of 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea?

2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea has a molecular weight of 1668.02 g/mol, XLogP of 14.73, 3 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromo-5-chlorobenzoic acid;7-bromo-6-chloro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloroquinazoline;tert-butyl 4-(7-bromo-2,6-dichloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;N,N-dimethylaniline;urea is sourced from PubChem (CID 158466368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).