8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione

C16H22N6O2 — CID 135414399

IUPAC8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C16H22N6O2/c1-5-7-21-14-12(15(23)22(8-6-2)16(21)24)17-13(18-14)11-9-10(3)19-20(11)4/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyJAQTXCMQCRGJTP-UHFFFAOYSA-N
MW330.39 g/mol
LogP1.42
Rot. Bonds5

About 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione

8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 135414399) has the molecular formula C16H22N6O2 and a molecular weight of 330.39 g/mol. Its IUPAC name is 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID135414399
Molecular FormulaC16H22N6O2
Molecular Weight330.39 g/mol
Exact Mass330.18
IUPAC Name8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cc(C)nn3C)nc2n(CCC)c1=O
InChIInChI=1S/C16H22N6O2/c1-5-7-21-14-12(15(23)22(8-6-2)16(21)24)17-13(18-14)11-9-10(3)19-20(11)4/h9H,5-8H2,1-4H3,(H,17,18)
InChIKeyJAQTXCMQCRGJTP-UHFFFAOYSA-N
XLogP1.42
TPSA90.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione (CID 135414399) is 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cc(C)nn3C)nc2n(CCC)c1=O.
What is the InChIKey of 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is JAQTXCMQCRGJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O2/c1-5-7-21-14-12(15(23)22(8-6-2)16(21)24)17-13(18-14)11-9-10(3)19-20(11)4/h9H,5-8H2,1-4H3,(H,17,18).
What are the key properties of 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 330.39 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,5-dimethylpyrazol-3-yl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 135414399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).