1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione

C16H19N5O2 — CID 14843012

IUPAC1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccncc3)nc2n(CCC)c1=O
InChIInChI=1S/C16H19N5O2/c1-3-9-20-14-12(15(22)21(10-4-2)16(20)23)18-13(19-14)11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyJCLRAWYMLHFQNP-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.77
Rot. Bonds5

About 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione

1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione (PubChem CID 14843012) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione
PubChem CID14843012
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3ccncc3)nc2n(CCC)c1=O
InChIInChI=1S/C16H19N5O2/c1-3-9-20-14-12(15(22)21(10-4-2)16(20)23)18-13(19-14)11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19)
InChIKeyJCLRAWYMLHFQNP-UHFFFAOYSA-N
XLogP1.77
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione (CID 14843012) is 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3ccncc3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione?
The InChIKey is JCLRAWYMLHFQNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-3-9-20-14-12(15(22)21(10-4-2)16(20)23)18-13(19-14)11-5-7-17-8-6-11/h5-8H,3-4,9-10H2,1-2H3,(H,18,19).
What are the key properties of 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione?
1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione has a molecular weight of 313.36 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dipropyl-8-pyridin-4-yl-7H-purine-2,6-dione is sourced from PubChem (CID 14843012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).