2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate

C14H12N2O3 — CID 142851228

IUPAC2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate
SMILESO=C(OCc1ccc2c(c1)CCO2)c1ccncn1
InChIInChI=1S/C14H12N2O3/c17-14(12-3-5-15-9-16-12)19-8-10-1-2-13-11(7-10)4-6-18-13/h1-3,5,7,9H,4,6,8H2
InChIKeyWRHSBIWNPCBVLE-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.77
Rot. Bonds3

About 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate

2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate (PubChem CID 142851228) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate.

Molecular Properties

Compound Name2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate
PubChem CID142851228
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate
SMILESO=C(OCc1ccc2c(c1)CCO2)c1ccncn1
InChIInChI=1S/C14H12N2O3/c17-14(12-3-5-15-9-16-12)19-8-10-1-2-13-11(7-10)4-6-18-13/h1-3,5,7,9H,4,6,8H2
InChIKeyWRHSBIWNPCBVLE-UHFFFAOYSA-N
XLogP1.77
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

bis(1,3-benzodioxol-5-ylmethyl) pyrimidine-4,6-dicarboxylate
CID 10113884
methyl 5-amino-3-(2,3-dihydro-1-benzofuran-5-ylmethoxy)-1,2-thiazole-4-carboxylate
CID 171829599
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
3-(2,3-dihydro-1-benzofuran-5-yl)-1-pyridin-2-ylpropan-1-one
CID 65446245
5-(chloromethyl)-2,3-dihydro-1-benzofuran
CID 11789614
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]ethyl carbamate
CID 83210158
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-propanoylpyrimidine-4-carboxamide
CID 142891379
(2S)-2-amino-3-(2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 62717626
1-(2,3-dihydro-1-benzofuran-5-yl)-5-pyridin-4-ylpentan-3-ol
CID 105101130
2-(2,3-dihydro-1-benzofuran-5-yl)ethyl 4-aminobenzoate
CID 65445543
6-(methoxymethyl)-3,4-dihydro-2H-chromene
CID 116932250

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate?
The IUPAC name of 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate (CID 142851228) is 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate.
What is the SMILES notation for 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate?
The canonical SMILES for 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate is O=C(OCc1ccc2c(c1)CCO2)c1ccncn1.
What is the InChIKey of 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate?
The InChIKey is WRHSBIWNPCBVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c17-14(12-3-5-15-9-16-12)19-8-10-1-2-13-11(7-10)4-6-18-13/h1-3,5,7,9H,4,6,8H2.
What are the key properties of 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate?
2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1-benzofuran-5-ylmethyl pyrimidine-4-carboxylate is sourced from PubChem (CID 142851228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).