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

C16H21N5O2 — CID 15750273

IUPAC8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cccn3C)nc2n(CCC)c1=O
InChIInChI=1S/C16H21N5O2/c1-4-8-20-14-12(15(22)21(9-5-2)16(20)23)17-13(18-14)11-7-6-10-19(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyXBOXCRDEMMDQJT-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.71
Rot. Bonds5

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

8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 15750273) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID15750273
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(-c3cccn3C)nc2n(CCC)c1=O
InChIInChI=1S/C16H21N5O2/c1-4-8-20-14-12(15(22)21(9-5-2)16(20)23)17-13(18-14)11-7-6-10-19(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18)
InChIKeyXBOXCRDEMMDQJT-UHFFFAOYSA-N
XLogP1.71
TPSA77.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione (CID 15750273) is 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(-c3cccn3C)nc2n(CCC)c1=O.
What is the InChIKey of 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is XBOXCRDEMMDQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-4-8-20-14-12(15(22)21(9-5-2)16(20)23)17-13(18-14)11-7-6-10-19(11)3/h6-7,10H,4-5,8-9H2,1-3H3,(H,17,18).
What are the key properties of 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione?
8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 315.38 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-methylpyrrol-2-yl)-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 15750273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).