pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate

C14H11N3O3 — CID 62700525

IUPACpyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
SMILESNc1ccc2oc(C(=O)OCc3ncccn3)cc2c1
InChIInChI=1S/C14H11N3O3/c15-10-2-3-11-9(6-10)7-12(20-11)14(18)19-8-13-16-4-1-5-17-13/h1-7H,8,15H2
InChIKeyLMNJOUZNKFMGAM-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.16
Rot. Bonds3

About pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate

pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate (PubChem CID 62700525) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namepyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
PubChem CID62700525
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Namepyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate
SMILESNc1ccc2oc(C(=O)OCc3ncccn3)cc2c1
InChIInChI=1S/C14H11N3O3/c15-10-2-3-11-9(6-10)7-12(20-11)14(18)19-8-13-16-4-1-5-17-13/h1-7H,8,15H2
InChIKeyLMNJOUZNKFMGAM-UHFFFAOYSA-N
XLogP2.16
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

(2-methylphenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321170
(3-chlorophenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321352
(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 62127700
(2-methoxy-2-oxoethyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323433
2-(1-methylimidazol-2-yl)ethyl 5-amino-1-benzofuran-2-carboxylate
CID 114531043
3-cyanopropyl 5-amino-1-benzofuran-2-carboxylate
CID 61321172
(4-methoxy-4-oxobutyl) 5-amino-1-benzofuran-2-carboxylate
CID 61323455
1-(5-amino-1-benzofuran-2-yl)ethanone
CID 3783367
benzyl 5-nitro-1-benzofuran-2-carboxylate
CID 77230405
5-amino-N-benzyl-1-benzofuran-2-carboxamide
CID 61089712
[2-(butan-2-ylamino)-2-oxoethyl] 5-amino-1-benzofuran-2-carboxylate
CID 61320981
1-(1-benzofuran-2-yl)-3-pyrimidin-2-ylpropane-1,3-dione
CID 114552679

Frequently Asked Questions

What is the IUPAC name of pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate?
The IUPAC name of pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate (CID 62700525) is pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate.
What is the SMILES notation for pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate?
The canonical SMILES for pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate is Nc1ccc2oc(C(=O)OCc3ncccn3)cc2c1.
What is the InChIKey of pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate?
The InChIKey is LMNJOUZNKFMGAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c15-10-2-3-11-9(6-10)7-12(20-11)14(18)19-8-13-16-4-1-5-17-13/h1-7H,8,15H2.
What are the key properties of pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate?
pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-2-ylmethyl 5-amino-1-benzofuran-2-carboxylate is sourced from PubChem (CID 62700525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).