8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

C14H12BrN3O3 — CID 135867977

IUPAC8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c([C@@H]2C[C@@H](O)CN2)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C14H12BrN3O3/c15-6-1-2-10-8(3-6)11-12(21-10)14(20)18-13(17-11)9-4-7(19)5-16-9/h1-3,7,9,16,19H,4-5H2,(H,17,18,20)/t7-,9+/m1/s1
InChIKeyCNVDRXITZNMNTP-APPZFPTMSA-N
MW350.17 g/mol
LogP1.83
Rot. Bonds1

About 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one

8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (PubChem CID 135867977) has the molecular formula C14H12BrN3O3 and a molecular weight of 350.17 g/mol. Its IUPAC name is 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
PubChem CID135867977
Molecular FormulaC14H12BrN3O3
Molecular Weight350.17 g/mol
Exact Mass349.01
IUPAC Name8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one
SMILESO=c1[nH]c([C@@H]2C[C@@H](O)CN2)nc2c1oc1ccc(Br)cc12
InChIInChI=1S/C14H12BrN3O3/c15-6-1-2-10-8(3-6)11-12(21-10)14(20)18-13(17-11)9-4-7(19)5-16-9/h1-3,7,9,16,19H,4-5H2,(H,17,18,20)/t7-,9+/m1/s1
InChIKeyCNVDRXITZNMNTP-APPZFPTMSA-N
XLogP1.83
TPSA91.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The IUPAC name of 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one (CID 135867977) is 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The canonical SMILES for 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is O=c1[nH]c([C@@H]2C[C@@H](O)CN2)nc2c1oc1ccc(Br)cc12.
What is the InChIKey of 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
The InChIKey is CNVDRXITZNMNTP-APPZFPTMSA-N. The full InChI is InChI=1S/C14H12BrN3O3/c15-6-1-2-10-8(3-6)11-12(21-10)14(20)18-13(17-11)9-4-7(19)5-16-9/h1-3,7,9,16,19H,4-5H2,(H,17,18,20)/t7-,9+/m1/s1.
What are the key properties of 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one?
8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one has a molecular weight of 350.17 g/mol, XLogP of 1.83, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]-3H-[1]benzofuro[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135867977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).