3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one

C16H13ClN2O3 — CID 126826888

IUPAC3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1c(Cl)oc3ccccc13)CCOC2
InChIInChI=1S/C16H13ClN2O3/c17-15-11(10-3-1-2-4-14(10)22-15)7-19-9-18-13-5-6-21-8-12(13)16(19)20/h1-4,9H,5-8H2
InChIKeyYUWSBVZFRGPEMS-UHFFFAOYSA-N
MW316.74 g/mol
LogP2.76
Rot. Bonds2

About 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one

3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one (PubChem CID 126826888) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
PubChem CID126826888
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Name3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
SMILESO=c1c2c(ncn1Cc1c(Cl)oc3ccccc13)CCOC2
InChIInChI=1S/C16H13ClN2O3/c17-15-11(10-3-1-2-4-14(10)22-15)7-19-9-18-13-5-6-21-8-12(13)16(19)20/h1-4,9H,5-8H2
InChIKeyYUWSBVZFRGPEMS-UHFFFAOYSA-N
XLogP2.76
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one (CID 126826888) is 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one is O=c1c2c(ncn1Cc1c(Cl)oc3ccccc13)CCOC2.
What is the InChIKey of 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
The InChIKey is YUWSBVZFRGPEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c17-15-11(10-3-1-2-4-14(10)22-15)7-19-9-18-13-5-6-21-8-12(13)16(19)20/h1-4,9H,5-8H2.
What are the key properties of 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one?
3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one has a molecular weight of 316.74 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 126826888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).