7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride

C42H47Br3Cl6N10O6S — CID 158969369

About 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride

7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride (PubChem CID 158969369) has the molecular formula C42H47Br3Cl6N10O6S and a molecular weight of 1272.40 g/mol. Its IUPAC name is 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride.

Molecular Properties

• Compound Name: 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride
• PubChem CID: 158969369
• Molecular Formula: C42H47Br3Cl6N10O6S
• Molecular Weight: 1272.40 g/mol
• Exact Mass: 1265.91
• IUPAC Name: 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cc2c(cc1Br)NC=NC2Cl.O=S(Cl)Cl.O=c1[nH]cnc2cc(Br)c(Cl)cc12
• InChI: InChI=1S/C17H20BrClN4O2.C9H18N2O2.C8H5BrCl2N2.C8H4BrClN2O.Cl2OS/c1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-13(19)12(18)9-14(11)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-2-7-4(1-6(5)10)8(11)13-3-12-7;9-5-2-7-4(1-6(5)10)8(13)12-3-11-7;1-4(2)3/h8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3,8H,(H,12,13);1-3H,(H,11,12,13)
• InChIKey: JNPKHQTYBWMVLA-UHFFFAOYSA-N
• XLogP: 12.10
• TPSA: 187.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 1
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.40
LogP ≤ 5	12.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride?

The IUPAC name of 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride (CID 158969369) is 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride.

What is the SMILES notation for 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride?

The canonical SMILES for 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.Clc1cc2c(cc1Br)NC=NC2Cl.O=S(Cl)Cl.O=c1[nH]cnc2cc(Br)c(Cl)cc12.

What is the InChIKey of 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride?

The InChIKey is JNPKHQTYBWMVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrClN4O2.C9H18N2O2.C8H5BrCl2N2.C8H4BrClN2O.Cl2OS/c1-17(2,3)25-16(24)23-6-4-22(5-7-23)15-11-8-13(19)12(18)9-14(11)20-10-21-15;1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-2-7-4(1-6(5)10)8(11)13-3-12-7;9-5-2-7-4(1-6(5)10)8(13)12-3-11-7;1-4(2)3/h8-10H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-3,8H,(H,12,13);1-3H,(H,11,12,13);.

What are the key properties of 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride?

7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride has a molecular weight of 1272.40 g/mol, XLogP of 12.10, 1 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-6-chloro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-1,4-dihydroquinazoline;tert-butyl 4-(7-bromo-6-chloroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;thionyl dichloride is sourced from PubChem (CID 158969369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).