methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate

C21H19N3O4 — CID 133312850

IUPACmethyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(CNc1ncnc2c1oc1ccccc12)Cc1ccc(O)cc1
InChIInChI=1S/C21H19N3O4/c1-27-21(26)14(10-13-6-8-15(25)9-7-13)11-22-20-19-18(23-12-24-20)16-4-2-3-5-17(16)28-19/h2-9,12,14,25H,10-11H2,1H3,(H,22,23,24)
InChIKeyHXNARAJCWMOWBY-UHFFFAOYSA-N
MW377.40 g/mol
LogP3.53
Rot. Bonds6

About methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate

methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate (PubChem CID 133312850) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Namemethyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate
PubChem CID133312850
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namemethyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate
SMILESCOC(=O)C(CNc1ncnc2c1oc1ccccc12)Cc1ccc(O)cc1
InChIInChI=1S/C21H19N3O4/c1-27-21(26)14(10-13-6-8-15(25)9-7-13)11-22-20-19-18(23-12-24-20)16-4-2-3-5-17(16)28-19/h2-9,12,14,25H,10-11H2,1H3,(H,22,23,24)
InChIKeyHXNARAJCWMOWBY-UHFFFAOYSA-N
XLogP3.53
TPSA97.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

methyl 2-[[(6-bromoquinazolin-4-yl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 86951849
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-2,2-dimethylpropanamide
CID 60507824
4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenol;hydrochloride
CID 24761188
(2R)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-3-phenylpropanoate
CID 6949779
methyl 2-[[(3-cyano-2-pyridinyl)amino]methyl]-3-(4-hydroxyphenyl)propanoate
CID 133314409
3-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)-N-benzylpropanamide
CID 133279534
N-[[4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)phenyl]methyl]acetamide
CID 155947499
ethyl 4-([1]benzofuro[3,2-d]pyrimidin-4-ylamino)pentanoate
CID 133406905
N-propan-2-yl-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 4678850
4-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]benzonitrile
CID 91641638
N-[(3-fluoro-4-methylphenyl)methyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 134032116
N-([1]benzofuro[3,2-d]pyrimidin-4-yl)-N',N'-dimethylpropane-1,3-diamine
CID 8005233

Frequently Asked Questions

What is the IUPAC name of methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate (CID 133312850) is methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate is COC(=O)C(CNc1ncnc2c1oc1ccccc12)Cc1ccc(O)cc1.
What is the InChIKey of methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is HXNARAJCWMOWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-27-21(26)14(10-13-6-8-15(25)9-7-13)11-22-20-19-18(23-12-24-20)16-4-2-3-5-17(16)28-19/h2-9,12,14,25H,10-11H2,1H3,(H,22,23,24).
What are the key properties of methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate?
methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 377.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[([1]benzofuro[3,2-d]pyrimidin-4-ylamino)methyl]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 133312850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).