4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid

C15H16BrClN4O4 — CID 122602019

IUPAC4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(OC)c2n1
InChIInChI=1S/C15H16BrClN4O4/c1-24-12-10(16)9(17)7-8-11(12)18-14(25-2)19-13(8)20-3-5-21(6-4-20)15(22)23/h7H,3-6H2,1-2H3,(H,22,23)
InChIKeyBXUPCFWMXUSMIO-UHFFFAOYSA-N
MW431.67 g/mol
LogP2.86
Rot. Bonds3

About 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid

4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid (PubChem CID 122602019) has the molecular formula C15H16BrClN4O4 and a molecular weight of 431.67 g/mol. Its IUPAC name is 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
PubChem CID122602019
Molecular FormulaC15H16BrClN4O4
Molecular Weight431.67 g/mol
Exact Mass430.00
IUPAC Name4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
SMILESCOc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(OC)c2n1
InChIInChI=1S/C15H16BrClN4O4/c1-24-12-10(16)9(17)7-8-11(12)18-14(25-2)19-13(8)20-3-5-21(6-4-20)15(22)23/h7H,3-6H2,1-2H3,(H,22,23)
InChIKeyBXUPCFWMXUSMIO-UHFFFAOYSA-N
XLogP2.86
TPSA88.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid (CID 122602019) is 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid is COc1nc(N2CCN(C(=O)O)CC2)c2cc(Cl)c(Br)c(OC)c2n1.
What is the InChIKey of 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is BXUPCFWMXUSMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN4O4/c1-24-12-10(16)9(17)7-8-11(12)18-14(25-2)19-13(8)20-3-5-21(6-4-20)15(22)23/h7H,3-6H2,1-2H3,(H,22,23).
What are the key properties of 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid?
4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 431.67 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-6-chloro-2,8-dimethoxyquinazolin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 122602019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).