7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione

C17H17BrN4O3 — CID 121354531

IUPAC7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
SMILESCC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H17BrN4O3/c1-10(23)7-13-19-15-14(16(24)21(3)17(25)20(15)2)22(13)9-11-5-4-6-12(18)8-11/h4-6,8H,7,9H2,1-3H3
InChIKeyPCMYPLLMPKBKQH-UHFFFAOYSA-N
MW405.25 g/mol
LogP1.38
Rot. Bonds4

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione (PubChem CID 121354531) has the molecular formula C17H17BrN4O3 and a molecular weight of 405.25 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
PubChem CID121354531
Molecular FormulaC17H17BrN4O3
Molecular Weight405.25 g/mol
Exact Mass404.05
IUPAC Name7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione
SMILESCC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C17H17BrN4O3/c1-10(23)7-13-19-15-14(16(24)21(3)17(25)20(15)2)22(13)9-11-5-4-6-12(18)8-11/h4-6,8H,7,9H2,1-3H3
InChIKeyPCMYPLLMPKBKQH-UHFFFAOYSA-N
XLogP1.38
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[(3-bromophenyl)methyl]-8-(2-hydroxyethyl)-1,3-dimethylpurine-2,6-dione
CID 90403562
ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
CID 90403599
3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-2-methyl-N-pentan-3-ylpropanamide
CID 121354552
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 1105416
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethenyl)purine-2,6-dione
CID 123218994
7-[(3-bromophenyl)methyl]-8-(3-hydroxypropylamino)-1,3-dimethylpurine-2,6-dione
CID 2969988
8-(2-aminoethylamino)-7-[(3-bromophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 3581877
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione
CID 90443853
ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]sulfanylbutanoate
CID 16739533
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 90403685
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-piperidin-1-ylethylamino)purine-2,6-dione
CID 17407784
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(pyridin-2-ylmethylsulfanyl)purine-2,6-dione
CID 90403809

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione (CID 121354531) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione is CC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione?
The InChIKey is PCMYPLLMPKBKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN4O3/c1-10(23)7-13-19-15-14(16(24)21(3)17(25)20(15)2)22(13)9-11-5-4-6-12(18)8-11/h4-6,8H,7,9H2,1-3H3.
What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione has a molecular weight of 405.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-oxopropyl)purine-2,6-dione is sourced from PubChem (CID 121354531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).