4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide

C20H20BrN5O — CID 77362138

IUPAC4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CN3CCC3)c3ccc(Br)cc3)ncnc12
InChIInChI=1S/C20H20BrN5O/c21-14-7-5-13(6-8-14)17(11-26-9-2-10-26)25-20-16-4-1-3-15(19(22)27)18(16)23-12-24-20/h1,3-8,12,17H,2,9-11H2,(H2,22,27)(H,23,24,25)
InChIKeyUEMMINILAWQVQT-UHFFFAOYSA-N
MW426.32 g/mol
LogP3.35
Rot. Bonds6

About 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide

4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide (PubChem CID 77362138) has the molecular formula C20H20BrN5O and a molecular weight of 426.32 g/mol. Its IUPAC name is 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
PubChem CID77362138
Molecular FormulaC20H20BrN5O
Molecular Weight426.32 g/mol
Exact Mass425.09
IUPAC Name4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NC(CN3CCC3)c3ccc(Br)cc3)ncnc12
InChIInChI=1S/C20H20BrN5O/c21-14-7-5-13(6-8-14)17(11-26-9-2-10-26)25-20-16-4-1-3-15(19(22)27)18(16)23-12-24-20/h1,3-8,12,17H,2,9-11H2,(H2,22,27)(H,23,24,25)
InChIKeyUEMMINILAWQVQT-UHFFFAOYSA-N
XLogP3.35
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.32
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide (CID 77362138) is 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NC(CN3CCC3)c3ccc(Br)cc3)ncnc12.
What is the InChIKey of 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide?
The InChIKey is UEMMINILAWQVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O/c21-14-7-5-13(6-8-14)17(11-26-9-2-10-26)25-20-16-4-1-3-15(19(22)27)18(16)23-12-24-20/h1,3-8,12,17H,2,9-11H2,(H2,22,27)(H,23,24,25).
What are the key properties of 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide?
4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide has a molecular weight of 426.32 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide is sourced from PubChem (CID 77362138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).