3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

C14H12ClN3O — CID 19793718

IUPAC3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2ncn1CCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O/c15-11-3-1-10(2-4-11)6-8-18-9-17-13-12(14(18)19)5-7-16-13/h1-5,7,9,16H,6,8H2
InChIKeyBGRYNWOSGHPULM-UHFFFAOYSA-N
MW273.72 g/mol
LogP2.62
Rot. Bonds3

About 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one

3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 19793718) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID19793718
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESO=c1c2cc[nH]c2ncn1CCc1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN3O/c15-11-3-1-10(2-4-11)6-8-18-9-17-13-12(14(18)19)5-7-16-13/h1-5,7,9,16H,6,8H2
InChIKeyBGRYNWOSGHPULM-UHFFFAOYSA-N
XLogP2.62
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one (CID 19793718) is 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is O=c1c2cc[nH]c2ncn1CCc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is BGRYNWOSGHPULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c15-11-3-1-10(2-4-11)6-8-18-9-17-13-12(14(18)19)5-7-16-13/h1-5,7,9,16H,6,8H2.
What are the key properties of 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one?
3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 273.72 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)ethyl]-7H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 19793718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).