[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate

C20H20BrN5O2 — CID 121433556

IUPAC[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate
SMILESNC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3ccc(Br)cc3)ncnc12
InChIInChI=1S/C20H20BrN5O2/c21-14-7-5-13(6-8-14)16(11-26-9-2-10-26)25-19-15-3-1-4-17(28-20(22)27)18(15)23-12-24-19/h1,3-8,12,16H,2,9-11H2,(H2,22,27)(H,23,24,25)/t16-/m1/s1
InChIKeyPXHCQHCSQPTGRP-MRXNPFEDSA-N
MW442.32 g/mol
LogP3.71
Rot. Bonds6

About [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate

[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate (PubChem CID 121433556) has the molecular formula C20H20BrN5O2 and a molecular weight of 442.32 g/mol. Its IUPAC name is [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate.

Molecular Properties

Compound Name[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate
PubChem CID121433556
Molecular FormulaC20H20BrN5O2
Molecular Weight442.32 g/mol
Exact Mass441.08
IUPAC Name[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate
SMILESNC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3ccc(Br)cc3)ncnc12
InChIInChI=1S/C20H20BrN5O2/c21-14-7-5-13(6-8-14)16(11-26-9-2-10-26)25-19-15-3-1-4-17(28-20(22)27)18(15)23-12-24-19/h1,3-8,12,16H,2,9-11H2,(H2,22,27)(H,23,24,25)/t16-/m1/s1
InChIKeyPXHCQHCSQPTGRP-MRXNPFEDSA-N
XLogP3.71
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 77362138
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-chloro-3-fluorophenyl)ethyl]amino]quinazolin-8-yl] carbamate
CID 121433562
[4-[[(1S)-2-(azetidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]amino]quinazolin-8-yl] carbamate
CID 121433542
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67607088
4-[[2-(azetidin-1-yl)-1-(3-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632841
4-[[(1S)-2-(azetidin-1-yl)-1-[3-(difluoromethyl)-4-fluorophenyl]ethyl]amino]quinazoline-8-carboxamide
CID 67606856
4-[[2-(azetidin-1-yl)-1-(2-chloro-5-fluorophenyl)ethyl]amino]quinazoline-8-carboxamide
CID 67632255
4-[[(1S)-2-(azetidin-1-yl)-1-(4-fluorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
CID 118467348
4-[[3-(azetidin-1-yl)-1-[3-[(4-bromobenzoyl)amino]phenyl]propyl]amino]quinazoline-8-carboxylic acid
CID 123842402
4-[[(1S)-2-(azetidin-1-yl)-1-(4-chlorophenyl)ethyl]amino]-2-methylquinazoline-8-carboxylic acid
CID 118467361
tert-butyl 4-[2-[(8-bromoquinazolin-4-yl)amino]propyl]piperazine-1-carboxylate
CID 174240534
4-[[(1R)-2-(methylamino)-1-phenylethyl]amino]quinazoline-8-carboxylic acid
CID 140638523

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
The IUPAC name of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate (CID 121433556) is [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate.
What is the SMILES notation for [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
The canonical SMILES for [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate is NC(=O)Oc1cccc2c(N[C@H](CN3CCC3)c3ccc(Br)cc3)ncnc12.
What is the InChIKey of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
The InChIKey is PXHCQHCSQPTGRP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20BrN5O2/c21-14-7-5-13(6-8-14)16(11-26-9-2-10-26)25-19-15-3-1-4-17(28-20(22)27)18(15)23-12-24-19/h1,3-8,12,16H,2,9-11H2,(H2,22,27)(H,23,24,25)/t16-/m1/s1.
What are the key properties of [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate?
[4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate has a molecular weight of 442.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S)-2-(azetidin-1-yl)-1-(4-bromophenyl)ethyl]amino]quinazolin-8-yl] carbamate is sourced from PubChem (CID 121433556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).