1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide

C23H21ClN4O3 — CID 71602681

IUPAC1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1CCn1c(=O)nc(-c2ccccc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C23H21ClN4O3/c24-15-8-9-18-16(13-15)20-21(31-18)19(14-5-2-1-3-6-14)26-23(30)28(20)12-11-27-10-4-7-17(27)22(25)29/h1-3,5-6,8-9,13,17H,4,7,10-12H2,(H2,25,29)
InChIKeyJTGYMZWEWLSGMM-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.41
Rot. Bonds5

About 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide

1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 71602681) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID71602681
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide
SMILESNC(=O)C1CCCN1CCn1c(=O)nc(-c2ccccc2)c2oc3ccc(Cl)cc3c21
InChIInChI=1S/C23H21ClN4O3/c24-15-8-9-18-16(13-15)20-21(31-18)19(14-5-2-1-3-6-14)26-23(30)28(20)12-11-27-10-4-7-17(27)22(25)29/h1-3,5-6,8-9,13,17H,4,7,10-12H2,(H2,25,29)
InChIKeyJTGYMZWEWLSGMM-UHFFFAOYSA-N
XLogP3.41
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide (CID 71602681) is 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide is NC(=O)C1CCCN1CCn1c(=O)nc(-c2ccccc2)c2oc3ccc(Cl)cc3c21.
What is the InChIKey of 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is JTGYMZWEWLSGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c24-15-8-9-18-16(13-15)20-21(31-18)19(14-5-2-1-3-6-14)26-23(30)28(20)12-11-27-10-4-7-17(27)22(25)29/h1-3,5-6,8-9,13,17H,4,7,10-12H2,(H2,25,29).
What are the key properties of 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide?
1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 436.90 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-chloro-2-oxo-4-phenyl-[1]benzofuro[3,2-d]pyrimidin-1-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71602681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).