3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine

C20H18BrN5O — CID 2150167

IUPAC3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESBrc1cccc(-c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)c1
InChIInChI=1S/C20H18BrN5O/c21-14-6-3-5-13(11-14)18-20-23-19(22-12-15-7-4-10-27-15)16-8-1-2-9-17(16)26(20)25-24-18/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,23)/t15-/m0/s1
InChIKeyXMIPNWDKQDPVOP-HNNXBMFYSA-N
MW424.30 g/mol
LogP4.30
Rot. Bonds4

About 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine

3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine (PubChem CID 2150167) has the molecular formula C20H18BrN5O and a molecular weight of 424.30 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine
PubChem CID2150167
Molecular FormulaC20H18BrN5O
Molecular Weight424.30 g/mol
Exact Mass423.07
IUPAC Name3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine
SMILESBrc1cccc(-c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)c1
InChIInChI=1S/C20H18BrN5O/c21-14-6-3-5-13(11-14)18-20-23-19(22-12-15-7-4-10-27-15)16-8-1-2-9-17(16)26(20)25-24-18/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,23)/t15-/m0/s1
InChIKeyXMIPNWDKQDPVOP-HNNXBMFYSA-N
XLogP4.30
TPSA64.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.30
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine with MolForge

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Related Compounds

N-[[(2S)-oxolan-2-yl]methyl]-3-[3-(trifluoromethyl)phenyl]triazolo[1,5-a]quinazolin-5-amine
CID 92666906
2-methyl-N-[[(2R)-oxolan-2-yl]methyl]pyrazolo[1,5-a]quinazolin-5-amine
CID 8852996
N-[(4-bromophenyl)methyl]-3-(3-chlorophenyl)triazolo[1,5-a]quinazolin-5-amine
CID 51365982
3-bromo-N-(oxolan-2-ylmethyl)aniline
CID 43179930
N-cyclopentyl-3-(4-methylphenyl)triazolo[1,5-a]quinazolin-5-amine
CID 16811836
4-(oxolan-2-ylmethylamino)-1H-quinazoline-2-thione
CID 23827546
N-(oxolan-2-ylmethyl)-2-piperidin-1-ylquinazolin-4-amine
CID 3156007
N-(3-ethoxypropyl)-3-phenyltriazolo[1,5-a]quinazolin-5-amine
CID 15945462
2-(3-nitrophenyl)-N-[[(2R)-oxolan-2-yl]methyl]quinazolin-4-amine
CID 1318726
N-[[(2S)-oxolan-2-yl]methyl]-2-pyridin-3-ylquinazolin-4-amine
CID 2546848
2-morpholin-4-yl-N-(oxolan-2-ylmethyl)quinazolin-4-amine chloride
CID 53351083
N-(oxolan-2-ylmethyl)-6-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2952887

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine?
The IUPAC name of 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine (CID 2150167) is 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine.
What is the SMILES notation for 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine?
The canonical SMILES for 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine is Brc1cccc(-c2nnn3c2nc(NC[C@@H]2CCCO2)c2ccccc23)c1.
What is the InChIKey of 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine?
The InChIKey is XMIPNWDKQDPVOP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H18BrN5O/c21-14-6-3-5-13(11-14)18-20-23-19(22-12-15-7-4-10-27-15)16-8-1-2-9-17(16)26(20)25-24-18/h1-3,5-6,8-9,11,15H,4,7,10,12H2,(H,22,23)/t15-/m0/s1.
What are the key properties of 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine?
3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine has a molecular weight of 424.30 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]triazolo[1,5-a]quinazolin-5-amine is sourced from PubChem (CID 2150167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).