methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate

C19H18BrN3O3 — CID 86951849

IUPACmethyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(CNc1ncnc2ccc(Br)cc12)Cc1ccc(O)cc1
InChIInChI=1S/C19H18BrN3O3/c1-26-19(25)13(8-12-2-5-15(24)6-3-12)10-21-18-16-9-14(20)4-7-17(16)22-11-23-18/h2-7,9,11,13,24H,8,10H2,1H3,(H,21,22,23)
InChIKeyDITCHJMDTBKZGG-UHFFFAOYSA-N
MW416.28 g/mol
LogP3.54
Rot. Bonds6

About methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate

methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 86951849) has the molecular formula C19H18BrN3O3 and a molecular weight of 416.28 g/mol. Its IUPAC name is methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
PubChem CID86951849
Molecular FormulaC19H18BrN3O3
Molecular Weight416.28 g/mol
Exact Mass415.05
IUPAC Namemethyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(CNc1ncnc2ccc(Br)cc12)Cc1ccc(O)cc1
InChIInChI=1S/C19H18BrN3O3/c1-26-19(25)13(8-12-2-5-15(24)6-3-12)10-21-18-16-9-14(20)4-7-17(16)22-11-23-18/h2-7,9,11,13,24H,8,10H2,1H3,(H,21,22,23)
InChIKeyDITCHJMDTBKZGG-UHFFFAOYSA-N
XLogP3.54
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2R)-3-[(6-bromoquinazolin-4-yl)amino]-2-phenylpropanoate
CID 96514664
methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate
CID 133312850
methyl 2-[(4-hydroxyphenyl)methyl]-3-(pyrido[2,3-b]pyrazin-6-ylamino)propanoate
CID 133314410
methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 133314409
2-[(6-bromoquinazolin-4-yl)amino]acetic acid;hydrochloride
CID 18590558
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
6-bromo-N-[2-(4-propan-2-ylphenyl)ethyl]quinazolin-4-amine
CID 67619024
2-[(6-bromoquinazolin-4-yl)amino]butanoic acid
CID 2787397
2-[3-[[(6-bromoquinazolin-4-yl)amino]methyl]phenoxy]-N,N-dimethylacetamide
CID 87021134
methyl 3-[4-[(6-fluoroquinazolin-4-yl)amino]phenyl]-2-methylpropanoate
CID 133466647
6-bromo-N-[(4-ethoxy-3-methoxyphenyl)methyl]quinazolin-4-amine
CID 87021045
methyl 2-[(4-hydroxyphenyl)methyl]heptanoate
CID 175479386

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate (CID 86951849) is methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(CNc1ncnc2ccc(Br)cc12)Cc1ccc(O)cc1.
What is the InChIKey of methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is DITCHJMDTBKZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN3O3/c1-26-19(25)13(8-12-2-5-15(24)6-3-12)10-21-18-16-9-14(20)4-7-17(16)22-11-23-18/h2-7,9,11,13,24H,8,10H2,1H3,(H,21,22,23).
What are the key properties of methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 416.28 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 86951849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).