methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate

C18H16BrN3O2 — CID 96514664

IUPACmethyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate
SMILESCOC(=O)[C@@H](CNc1ncnc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C18H16BrN3O2/c1-24-18(23)15(12-5-3-2-4-6-12)10-20-17-14-9-13(19)7-8-16(14)21-11-22-17/h2-9,11,15H,10H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyNBGMXZWZNGHOHK-HNNXBMFYSA-N
MW386.25 g/mol
LogP3.76
Rot. Bonds5

About methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate

methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate (PubChem CID 96514664) has the molecular formula C18H16BrN3O2 and a molecular weight of 386.25 g/mol. Its IUPAC name is methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate
PubChem CID96514664
Molecular FormulaC18H16BrN3O2
Molecular Weight386.25 g/mol
Exact Mass385.04
IUPAC Namemethyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate
SMILESCOC(=O)[C@@H](CNc1ncnc2ccc(Br)cc12)c1ccccc1
InChIInChI=1S/C18H16BrN3O2/c1-24-18(23)15(12-5-3-2-4-6-12)10-20-17-14-9-13(19)7-8-16(14)21-11-22-17/h2-9,11,15H,10H2,1H3,(H,20,21,22)/t15-/m0/s1
InChIKeyNBGMXZWZNGHOHK-HNNXBMFYSA-N
XLogP3.76
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 86951849
methyl 3-(5-bromo-2-methylanilino)-2-phenylpropanoate
CID 64567093
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
(2S)-2-[(6-bromoquinazolin-4-yl)amino]-3-methylbutanoic acid
CID 725459
N-[(1S)-1-phenyl-2-(quinazolin-4-ylamino)ethyl]benzamide
CID 121377408
2-[3-[[(6-bromoquinazolin-4-yl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 87021134
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
(1S)-1-phenyl-2-(quinazolin-4-ylamino)ethanol
CID 93317181
methyl 3-(4-methylsulfanylanilino)-2-phenylpropanoate
CID 64565618
6-bromo-N-(pyridin-2-ylmethyl)quinazolin-4-amine
CID 21002502
methyl 3-[(5-bromo-2-pyridinyl)sulfanyl]-2-phenylpropanoate
CID 64566635

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate?
The IUPAC name of methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate (CID 96514664) is methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate?
The canonical SMILES for methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate is COC(=O)[C@@H](CNc1ncnc2ccc(Br)cc12)c1ccccc1.
What is the InChIKey of methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate?
The InChIKey is NBGMXZWZNGHOHK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H16BrN3O2/c1-24-18(23)15(12-5-3-2-4-6-12)10-20-17-14-9-13(19)7-8-16(14)21-11-22-17/h2-9,11,15H,10H2,1H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate?
methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate has a molecular weight of 386.25 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate is sourced from PubChem (CID 96514664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).