6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine

C17H21BrN4OS — CID 87021044

IUPAC6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCC3(N4CCOCC4)CCSC3)c2c1
InChIInChI=1S/C17H21BrN4OS/c18-13-1-2-15-14(9-13)16(21-12-20-15)19-10-17(3-8-24-11-17)22-4-6-23-7-5-22/h1-2,9,12H,3-8,10-11H2,(H,19,20,21)
InChIKeyPPJUNAOBSCBFFI-UHFFFAOYSA-N
MW409.35 g/mol
LogP3.01
Rot. Bonds4

About 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine

6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine (PubChem CID 87021044) has the molecular formula C17H21BrN4OS and a molecular weight of 409.35 g/mol. Its IUPAC name is 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
PubChem CID87021044
Molecular FormulaC17H21BrN4OS
Molecular Weight409.35 g/mol
Exact Mass408.06
IUPAC Name6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine
SMILESBrc1ccc2ncnc(NCC3(N4CCOCC4)CCSC3)c2c1
InChIInChI=1S/C17H21BrN4OS/c18-13-1-2-15-14(9-13)16(21-12-20-15)19-10-17(3-8-24-11-17)22-4-6-23-7-5-22/h1-2,9,12H,3-8,10-11H2,(H,19,20,21)
InChIKeyPPJUNAOBSCBFFI-UHFFFAOYSA-N
XLogP3.01
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[(6-bromoquinazolin-4-yl)amino]methyl]oxan-4-ol
CID 86946176
N-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methyl]-7H-purin-6-amine
CID 94032387
6-bromo-N-(2-morpholin-4-ylethyl)quinazolin-4-amine
CID 728957
8-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinolin-4-amine
CID 133284015
4,6-dimethyl-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyrimidin-2-amine
CID 78871065
4-bromo-2-[(1S)-1-[[(3R)-3-morpholin-4-ylthiolan-3-yl]methylamino]ethyl]phenol
CID 97350588
4-bromo-2-[1-[(3-morpholin-4-ylthiolan-3-yl)methylamino]ethyl]phenol
CID 75454265
3-chloro-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyridin-4-amine
CID 71977840
6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
CID 133348873
5-fluoro-2-[(3-morpholin-4-ylthiolan-3-yl)methylamino]benzonitrile
CID 56786379
6-bromo-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]quinazolin-4-amine
CID 133459268
6-(3-methylpyrazol-1-yl)-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]pyridazin-3-amine
CID 133291359

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine (CID 87021044) is 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine is Brc1ccc2ncnc(NCC3(N4CCOCC4)CCSC3)c2c1.
What is the InChIKey of 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine?
The InChIKey is PPJUNAOBSCBFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4OS/c18-13-1-2-15-14(9-13)16(21-12-20-15)19-10-17(3-8-24-11-17)22-4-6-23-7-5-22/h1-2,9,12H,3-8,10-11H2,(H,19,20,21).
What are the key properties of 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine?
6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine has a molecular weight of 409.35 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(3-morpholin-4-ylthiolan-3-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 87021044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).