N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

C20H20BrN5O2 — CID 170555974

IUPACN-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H20BrN5O2/c21-15-6-2-4-8-17(15)23-20(28)26-11-9-25(10-12-26)13-18-22-16-7-3-1-5-14(16)19(27)24-18/h1-8H,9-13H2,(H,23,28)(H,22,24,27)
InChIKeyLHLYWWZUVUTXPN-UHFFFAOYSA-N
MW442.32 g/mol
LogP3.04
Rot. Bonds3

About N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide

N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (PubChem CID 170555974) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
PubChem CID170555974
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC NameN-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide
SMILESO=C(Nc1ccccc1Br)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1
InChIInChI=1S/C20H20BrN5O2/c21-15-6-2-4-8-17(15)23-20(28)26-11-9-25(10-12-26)13-18-22-16-7-3-1-5-14(16)19(27)24-18/h1-8H,9-13H2,(H,23,28)(H,22,24,27)
InChIKeyLHLYWWZUVUTXPN-UHFFFAOYSA-N
XLogP3.04
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide (CID 170555974) is N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is O=C(Nc1ccccc1Br)N1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1.
What is the InChIKey of N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
The InChIKey is LHLYWWZUVUTXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c21-15-6-2-4-8-17(15)23-20(28)26-11-9-25(10-12-26)13-18-22-16-7-3-1-5-14(16)19(27)24-18/h1-8H,9-13H2,(H,23,28)(H,22,24,27).
What are the key properties of N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide?
N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide has a molecular weight of 442.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromophenyl)-4-[(4-oxo-3H-quinazolin-2-yl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 170555974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).