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

C16H19N5O2 — CID 14843009

IUPAC1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cccnc3)nc2n(CCC)c1=O
InChIInChI=1S/C16H19N5O2/c1-3-8-20-14-12(15(22)21(9-4-2)16(20)23)18-13(19-14)11-6-5-7-17-10-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOLTGZKBENYFNAC-UHFFFAOYSA-N
MW313.36 g/mol
LogP1.77
Rot. Bonds5

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

1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione (PubChem CID 14843009) has the molecular formula C16H19N5O2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione
PubChem CID14843009
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cccnc3)nc2n(CCC)c1=O
InChIInChI=1S/C16H19N5O2/c1-3-8-20-14-12(15(22)21(9-4-2)16(20)23)18-13(19-14)11-6-5-7-17-10-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOLTGZKBENYFNAC-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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Related Compounds

8-Phenyltheophylline
CID 1922
Etc-159
CID 86280523
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
KF 17625
CID 126487
1,3-Diethyl-8-phenylxanthine
CID 1328
8-(4-Pyridyl)theophylline
CID 121006
1-Benzyl-7-methyl-3-propyl-1H,8H-imidazo(2,1-f)purine-2,4-dione
CID 11209919
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1-Benzyl-1H-1,3,4b,9-tetraaza-fluorene-2,4-dione
CID 21604934
1-benzyl-3-(3-fluorophenyl)-7H-purine-2,6-dione
CID 2822876
1,3-Dimethyl-8-p-tolyl-3,7-dihydro-purine-2,6-dione
CID 10084483

Frequently Asked Questions

What is the IUPAC name of 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione?
The IUPAC name of 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione (CID 14843009) is 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cccnc3)nc2n(CCC)c1=O.
What is the InChIKey of 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione?
The InChIKey is OLTGZKBENYFNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-3-8-20-14-12(15(22)21(9-4-2)16(20)23)18-13(19-14)11-6-5-7-17-10-11/h5-7,10H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1,3-dipropyl-8-pyridin-3-yl-7H-purine-2,6-dione?
1,3-dipropyl-8-pyridin-3-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-3-yl-7H-purine-2,6-dione is sourced from PubChem (CID 14843009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).