7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione

C16H18BrN5O2 — CID 663626

IUPAC7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C16H18BrN5O2/c1-3-7-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-5-4-6-11(17)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKeyCKOMTIXKMWULCV-UHFFFAOYSA-N
MW392.26 g/mol
LogP2.06
Rot. Bonds5

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

7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione (PubChem CID 663626) has the molecular formula C16H18BrN5O2 and a molecular weight of 392.26 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione
PubChem CID663626
Molecular FormulaC16H18BrN5O2
Molecular Weight392.26 g/mol
Exact Mass391.06
IUPAC Name7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione
SMILESCCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1
InChIInChI=1S/C16H18BrN5O2/c1-3-7-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-5-4-6-11(17)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,18,19)(H,20,23,24)
InChIKeyCKOMTIXKMWULCV-UHFFFAOYSA-N
XLogP2.06
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.26
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
8-Phenyltheophylline
CID 1922
HC-030031
CID 1150897
8-Benzyl-3,7-dihydro-1,3-dimethyl-1H-purine-2,6-dione
CID 73001
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
2-({8-[(3R)-3-Aminopiperidin-1-YL]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-YL}methyl)benzonitrile
CID 6914643

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione?
The IUPAC name of 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione (CID 663626) is 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione.
What is the SMILES notation for 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione?
The canonical SMILES for 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione is CCCNc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1cccc(Br)c1.
What is the InChIKey of 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione?
The InChIKey is CKOMTIXKMWULCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O2/c1-3-7-18-15-19-13-12(14(23)20-16(24)21(13)2)22(15)9-10-5-4-6-11(17)8-10/h4-6,8H,3,7,9H2,1-2H3,(H,18,19)(H,20,23,24).
What are the key properties of 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione?
7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione has a molecular weight of 392.26 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-bromophenyl)methyl]-3-methyl-8-(propylamino)purine-2,6-dione is sourced from PubChem (CID 663626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).