4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

C14H11BrClN3 — CID 84610962

IUPAC4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cc2ccccc2)c2c(Br)c(Cl)[nH]c2n1
InChIInChI=1S/C14H11BrClN3/c1-8-17-10(7-9-5-3-2-4-6-9)11-12(15)13(16)19-14(11)18-8/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyNVSBGVZOPOMYLD-UHFFFAOYSA-N
MW336.62 g/mol
LogP4.27
Rot. Bonds2

About 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine

4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 84610962) has the molecular formula C14H11BrClN3 and a molecular weight of 336.62 g/mol. Its IUPAC name is 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID84610962
Molecular FormulaC14H11BrClN3
Molecular Weight336.62 g/mol
Exact Mass334.98
IUPAC Name4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1nc(Cc2ccccc2)c2c(Br)c(Cl)[nH]c2n1
InChIInChI=1S/C14H11BrClN3/c1-8-17-10(7-9-5-3-2-4-6-9)11-12(15)13(16)19-14(11)18-8/h2-6H,7H2,1H3,(H,17,18,19)
InChIKeyNVSBGVZOPOMYLD-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.62
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine (CID 84610962) is 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine is Cc1nc(Cc2ccccc2)c2c(Br)c(Cl)[nH]c2n1.
What is the InChIKey of 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is NVSBGVZOPOMYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClN3/c1-8-17-10(7-9-5-3-2-4-6-9)11-12(15)13(16)19-14(11)18-8/h2-6H,7H2,1H3,(H,17,18,19).
What are the key properties of 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine?
4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 336.62 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-bromo-6-chloro-2-methyl-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 84610962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).