2-(3-bromoanilino)-1,7-dihydropurin-6-one

C11H8BrN5O — CID 135409189

IUPAC2-(3-bromoanilino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(Br)c2)nc2nc[nH]c12
InChIInChI=1S/C11H8BrN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChIKeyBUNAHRVWOLPOOR-UHFFFAOYSA-N
MW306.12 g/mol
LogP2.15
Rot. Bonds2

About 2-(3-bromoanilino)-1,7-dihydropurin-6-one

2-(3-bromoanilino)-1,7-dihydropurin-6-one (PubChem CID 135409189) has the molecular formula C11H8BrN5O and a molecular weight of 306.12 g/mol. Its IUPAC name is 2-(3-bromoanilino)-1,7-dihydropurin-6-one.

Molecular Properties

Compound Name2-(3-bromoanilino)-1,7-dihydropurin-6-one
PubChem CID135409189
Molecular FormulaC11H8BrN5O
Molecular Weight306.12 g/mol
Exact Mass304.99
IUPAC Name2-(3-bromoanilino)-1,7-dihydropurin-6-one
SMILESO=c1[nH]c(Nc2cccc(Br)c2)nc2nc[nH]c12
InChIInChI=1S/C11H8BrN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18)
InChIKeyBUNAHRVWOLPOOR-UHFFFAOYSA-N
XLogP2.15
TPSA86.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromoanilino)-1,7-dihydropurin-6-one?
The IUPAC name of 2-(3-bromoanilino)-1,7-dihydropurin-6-one (CID 135409189) is 2-(3-bromoanilino)-1,7-dihydropurin-6-one.
What is the SMILES notation for 2-(3-bromoanilino)-1,7-dihydropurin-6-one?
The canonical SMILES for 2-(3-bromoanilino)-1,7-dihydropurin-6-one is O=c1[nH]c(Nc2cccc(Br)c2)nc2nc[nH]c12.
What is the InChIKey of 2-(3-bromoanilino)-1,7-dihydropurin-6-one?
The InChIKey is BUNAHRVWOLPOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrN5O/c12-6-2-1-3-7(4-6)15-11-16-9-8(10(18)17-11)13-5-14-9/h1-5H,(H3,13,14,15,16,17,18).
What are the key properties of 2-(3-bromoanilino)-1,7-dihydropurin-6-one?
2-(3-bromoanilino)-1,7-dihydropurin-6-one has a molecular weight of 306.12 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromoanilino)-1,7-dihydropurin-6-one is sourced from PubChem (CID 135409189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).