6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline

C21H19BrClN5O2 — CID 90248841

IUPAC6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(C4CC4)nc4ccc(Br)cc34)CC2)c(Cl)c1
InChIInChI=1S/C21H19BrClN5O2/c22-14-3-5-18-16(11-14)21(25-20(24-18)13-1-2-13)27-9-7-26(8-10-27)19-6-4-15(28(29)30)12-17(19)23/h3-6,11-13H,1-2,7-10H2
InChIKeyMHKDZSZEBUCMLU-UHFFFAOYSA-N
MW488.77 g/mol
LogP5.16
Rot. Bonds4

About 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline

6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline (PubChem CID 90248841) has the molecular formula C21H19BrClN5O2 and a molecular weight of 488.77 g/mol. Its IUPAC name is 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline.

Molecular Properties

Compound Name6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline
PubChem CID90248841
Molecular FormulaC21H19BrClN5O2
Molecular Weight488.77 g/mol
Exact Mass487.04
IUPAC Name6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline
SMILESO=[N+]([O-])c1ccc(N2CCN(c3nc(C4CC4)nc4ccc(Br)cc34)CC2)c(Cl)c1
InChIInChI=1S/C21H19BrClN5O2/c22-14-3-5-18-16(11-14)21(25-20(24-18)13-1-2-13)27-9-7-26(8-10-27)19-6-4-15(28(29)30)12-17(19)23/h3-6,11-13H,1-2,7-10H2
InChIKeyMHKDZSZEBUCMLU-UHFFFAOYSA-N
XLogP5.16
TPSA75.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.77
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline?
The IUPAC name of 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline (CID 90248841) is 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline.
What is the SMILES notation for 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline?
The canonical SMILES for 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline is O=[N+]([O-])c1ccc(N2CCN(c3nc(C4CC4)nc4ccc(Br)cc34)CC2)c(Cl)c1.
What is the InChIKey of 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline?
The InChIKey is MHKDZSZEBUCMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN5O2/c22-14-3-5-18-16(11-14)21(25-20(24-18)13-1-2-13)27-9-7-26(8-10-27)19-6-4-15(28(29)30)12-17(19)23/h3-6,11-13H,1-2,7-10H2.
What are the key properties of 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline?
6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline has a molecular weight of 488.77 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-[4-(2-chloro-4-nitrophenyl)piperazin-1-yl]-2-cyclopropylquinazoline is sourced from PubChem (CID 90248841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).