3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione

C14H22ClN5O2 — CID 68516895

IUPAC3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCN(C)C)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C14H22ClN5O2/c1-4-5-8-19-11-10(16-13(15)17-11)12(21)20(14(19)22)9-6-7-18(2)3/h4-9H2,1-3H3,(H,16,17)
InChIKeyZFXNPDHUCHLTSR-UHFFFAOYSA-N
MW327.82 g/mol
LogP1.29
Rot. Bonds7

About 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione

3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione (PubChem CID 68516895) has the molecular formula C14H22ClN5O2 and a molecular weight of 327.82 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
PubChem CID68516895
Molecular FormulaC14H22ClN5O2
Molecular Weight327.82 g/mol
Exact Mass327.15
IUPAC Name3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCN(C)C)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C14H22ClN5O2/c1-4-5-8-19-11-10(16-13(15)17-11)12(21)20(14(19)22)9-6-7-18(2)3/h4-9H2,1-3H3,(H,16,17)
InChIKeyZFXNPDHUCHLTSR-UHFFFAOYSA-N
XLogP1.29
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.82
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione (CID 68516895) is 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCN(C)C)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione?
The InChIKey is ZFXNPDHUCHLTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN5O2/c1-4-5-8-19-11-10(16-13(15)17-11)12(21)20(14(19)22)9-6-7-18(2)3/h4-9H2,1-3H3,(H,16,17).
What are the key properties of 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione has a molecular weight of 327.82 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 68516895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).