8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione

C14H14ClN5O2 — CID 87251417

IUPAC8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3ccc(Cl)nc3)nc2n(CC)c1=O
InChIInChI=1S/C14H14ClN5O2/c1-3-19-12-10(13(21)20(4-2)14(19)22)17-11(18-12)8-5-6-9(15)16-7-8/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyVXUBRKBECGMJLK-UHFFFAOYSA-N
MW319.75 g/mol
LogP1.64
Rot. Bonds3

About 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione

8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione (PubChem CID 87251417) has the molecular formula C14H14ClN5O2 and a molecular weight of 319.75 g/mol. Its IUPAC name is 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
PubChem CID87251417
Molecular FormulaC14H14ClN5O2
Molecular Weight319.75 g/mol
Exact Mass319.08
IUPAC Name8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(-c3ccc(Cl)nc3)nc2n(CC)c1=O
InChIInChI=1S/C14H14ClN5O2/c1-3-19-12-10(13(21)20(4-2)14(19)22)17-11(18-12)8-5-6-9(15)16-7-8/h5-7H,3-4H2,1-2H3,(H,17,18)
InChIKeyVXUBRKBECGMJLK-UHFFFAOYSA-N
XLogP1.64
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.75
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione (CID 87251417) is 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(-c3ccc(Cl)nc3)nc2n(CC)c1=O.
What is the InChIKey of 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione?
The InChIKey is VXUBRKBECGMJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O2/c1-3-19-12-10(13(21)20(4-2)14(19)22)17-11(18-12)8-5-6-9(15)16-7-8/h5-7H,3-4H2,1-2H3,(H,17,18).
What are the key properties of 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione?
8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione has a molecular weight of 319.75 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-chloro-3-pyridinyl)-1,3-diethyl-7H-purine-2,6-dione is sourced from PubChem (CID 87251417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).