2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one

C14H10BrClN4O3 — CID 162767102

IUPAC2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2
InChIInChI=1S/C14H10BrClN4O3/c15-8-3-10-9(22-5-23-10)1-6(8)4-20-11(21)2-7-12(16)18-14(17)19-13(7)20/h1,3H,2,4-5H2,(H2,17,18,19)
InChIKeyWPXZHBZPULXOAK-UHFFFAOYSA-N
MW397.62 g/mol
LogP2.29
Rot. Bonds2

About 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one

2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 162767102) has the molecular formula C14H10BrClN4O3 and a molecular weight of 397.62 g/mol. Its IUPAC name is 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID162767102
Molecular FormulaC14H10BrClN4O3
Molecular Weight397.62 g/mol
Exact Mass395.96
IUPAC Name2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESNc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2
InChIInChI=1S/C14H10BrClN4O3/c15-8-3-10-9(22-5-23-10)1-6(8)4-20-11(21)2-7-12(16)18-14(17)19-13(7)20/h1,3H,2,4-5H2,(H2,17,18,19)
InChIKeyWPXZHBZPULXOAK-UHFFFAOYSA-N
XLogP2.29
TPSA90.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.62
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 162767102) is 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one is Nc1nc(Cl)c2c(n1)N(Cc1cc3c(cc1Br)OCO3)C(=O)C2.
What is the InChIKey of 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is WPXZHBZPULXOAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClN4O3/c15-8-3-10-9(22-5-23-10)1-6(8)4-20-11(21)2-7-12(16)18-14(17)19-13(7)20/h1,3H,2,4-5H2,(H2,17,18,19).
What are the key properties of 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one?
2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 397.62 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7-[(6-bromo-1,3-benzodioxol-5-yl)methyl]-4-chloro-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 162767102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).