4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

C15H13BrClN5O2 — CID 170310651

IUPAC4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CCC1CN(c2nc(Cl)nc3cc(Br)ccc23)CCN1C(=O)O
InChIInChI=1S/C15H13BrClN5O2/c16-9-1-2-11-12(7-9)19-14(17)20-13(11)21-5-6-22(15(23)24)10(8-21)3-4-18/h1-2,7,10H,3,5-6,8H2,(H,23,24)
InChIKeyTUCWMKYBIFOLIX-UHFFFAOYSA-N
MW410.66 g/mol
LogP3.13
Rot. Bonds2

About 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid

4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (PubChem CID 170310651) has the molecular formula C15H13BrClN5O2 and a molecular weight of 410.66 g/mol. Its IUPAC name is 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
PubChem CID170310651
Molecular FormulaC15H13BrClN5O2
Molecular Weight410.66 g/mol
Exact Mass408.99
IUPAC Name4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid
SMILESN#CCC1CN(c2nc(Cl)nc3cc(Br)ccc23)CCN1C(=O)O
InChIInChI=1S/C15H13BrClN5O2/c16-9-1-2-11-12(7-9)19-14(17)20-13(11)21-5-6-22(15(23)24)10(8-21)3-4-18/h1-2,7,10H,3,5-6,8H2,(H,23,24)
InChIKeyTUCWMKYBIFOLIX-UHFFFAOYSA-N
XLogP3.13
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.66
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid (CID 170310651) is 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is N#CCC1CN(c2nc(Cl)nc3cc(Br)ccc23)CCN1C(=O)O.
What is the InChIKey of 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
The InChIKey is TUCWMKYBIFOLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrClN5O2/c16-9-1-2-11-12(7-9)19-14(17)20-13(11)21-5-6-22(15(23)24)10(8-21)3-4-18/h1-2,7,10H,3,5-6,8H2,(H,23,24).
What are the key properties of 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid?
4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid has a molecular weight of 410.66 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7-bromo-2-chloroquinazolin-4-yl)-2-(cyanomethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 170310651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).