1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione

C16H24Cl2N4O2 — CID 14416834

IUPAC1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCl)c(=O)n2CCCCCCl
InChIInChI=1S/C16H24Cl2N4O2/c1-20-12-19-14-13(20)15(23)22(11-7-3-5-9-18)16(24)21(14)10-6-2-4-8-17/h12H,2-11H2,1H3
InChIKeyQBABRXKYNRGNBH-UHFFFAOYSA-N
MW375.30 g/mol
LogP2.71
Rot. Bonds10

About 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione

1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione (PubChem CID 14416834) has the molecular formula C16H24Cl2N4O2 and a molecular weight of 375.30 g/mol. Its IUPAC name is 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
PubChem CID14416834
Molecular FormulaC16H24Cl2N4O2
Molecular Weight375.30 g/mol
Exact Mass374.13
IUPAC Name1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione
SMILESCn1cnc2c1c(=O)n(CCCCCCl)c(=O)n2CCCCCCl
InChIInChI=1S/C16H24Cl2N4O2/c1-20-12-19-14-13(20)15(23)22(11-7-3-5-9-18)16(24)21(14)10-6-2-4-8-17/h12H,2-11H2,1H3
InChIKeyQBABRXKYNRGNBH-UHFFFAOYSA-N
XLogP2.71
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.30
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminobutyl)-3-ethyl-7-methylpurine-2,6-dione
CID 82466206
1-(7-bromoheptyl)-3,7-dimethylpurine-2,6-dione
CID 23313665
11-(3,7-dimethyl-2,6-dioxopurin-1-yl)undecanal
CID 54527415
1-[3-[3-(3-aminopropyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604420
1-[3-[3-(2-aminoethyl)-7-methyl-2,6-dioxopurin-1-yl]propyl]-3,7-dimethylpurine-2,6-dione
CID 15604418
3,7-dimethyl-1-non-6-enylpurine-2,6-dione
CID 54050333
1-[11-(2-aminoethylamino)undecyl]-3,7-dimethylpurine-2,6-dione
CID 54029340
3,7-dimethyl-1-[9-(tetradecylamino)nonyl]purine-2,6-dione
CID 18004844
1-[(6R)-6-hydroxyheptyl]-3,7-dimethylpurine-2,6-dione
CID 54470110
3,7-dimethyl-1-[9-(oxiran-2-yl)nonyl]purine-2,6-dione
CID 15885496
3,7-dimethyl-1-[16-(oxiran-2-yl)hexadecyl]purine-2,6-dione
CID 19098209
(Z)-but-2-enedioic acid;1-hexyl-3,7-dimethylpurine-2,6-dione
CID 175477848

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione?
The IUPAC name of 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione (CID 14416834) is 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione.
What is the SMILES notation for 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione?
The canonical SMILES for 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione is Cn1cnc2c1c(=O)n(CCCCCCl)c(=O)n2CCCCCCl.
What is the InChIKey of 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione?
The InChIKey is QBABRXKYNRGNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24Cl2N4O2/c1-20-12-19-14-13(20)15(23)22(11-7-3-5-9-18)16(24)21(14)10-6-2-4-8-17/h12H,2-11H2,1H3.
What are the key properties of 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione?
1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione has a molecular weight of 375.30 g/mol, XLogP of 2.71, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(5-chloropentyl)-7-methylpurine-2,6-dione is sourced from PubChem (CID 14416834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).