5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine

C13H9Cl2N3 — CID 14727765

IUPAC5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine
SMILESClc1nc(Cl)c2c(ccn2Cc2ccccc2)n1
InChIInChI=1S/C13H9Cl2N3/c14-12-11-10(16-13(15)17-12)6-7-18(11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyNFNHWZVKVVHLFG-UHFFFAOYSA-N
MW278.14 g/mol
LogP3.79
Rot. Bonds2

About 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine

5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine (PubChem CID 14727765) has the molecular formula C13H9Cl2N3 and a molecular weight of 278.14 g/mol. Its IUPAC name is 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine
PubChem CID14727765
Molecular FormulaC13H9Cl2N3
Molecular Weight278.14 g/mol
Exact Mass277.02
IUPAC Name5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine
SMILESClc1nc(Cl)c2c(ccn2Cc2ccccc2)n1
InChIInChI=1S/C13H9Cl2N3/c14-12-11-10(16-13(15)17-12)6-7-18(11)8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyNFNHWZVKVVHLFG-UHFFFAOYSA-N
XLogP3.79
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.14
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine?
The IUPAC name of 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine (CID 14727765) is 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine is Clc1nc(Cl)c2c(ccn2Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine?
The InChIKey is NFNHWZVKVVHLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2N3/c14-12-11-10(16-13(15)17-12)6-7-18(11)8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine?
5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine has a molecular weight of 278.14 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-2,4-dichloropyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 14727765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).