8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione

C15H26N6O3 — CID 73327295

IUPAC8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(N2CCN(CCO)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H26N6O3/c1-3-4-21-11-12(18(2)15(24)17-13(11)23)16-14(21)20-7-5-19(6-8-20)9-10-22/h11-12,22H,3-10H2,1-2H3,(H,17,23,24)
InChIKeyIQYJEQLXNVSUPN-UHFFFAOYSA-N
MW338.41 g/mol
LogP-1.45
Rot. Bonds4

About 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione

8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 73327295) has the molecular formula C15H26N6O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID73327295
Molecular FormulaC15H26N6O3
Molecular Weight338.41 g/mol
Exact Mass338.21
IUPAC Name8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(N2CCN(CCO)CC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H26N6O3/c1-3-4-21-11-12(18(2)15(24)17-13(11)23)16-14(21)20-7-5-19(6-8-20)9-10-22/h11-12,22H,3-10H2,1-2H3,(H,17,23,24)
InChIKeyIQYJEQLXNVSUPN-UHFFFAOYSA-N
XLogP-1.45
TPSA91.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090639
1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 4090640
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936424
(4S,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936425
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936426
(4R,5R)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936427
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936428
(4S,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936429
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ium-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936430
(4R,5S)-1,3,7-trimethyl-8-(2-morpholin-4-ylethylamino)-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 6936431

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione (CID 73327295) is 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(N2CCN(CCO)CC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is IQYJEQLXNVSUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N6O3/c1-3-4-21-11-12(18(2)15(24)17-13(11)23)16-14(21)20-7-5-19(6-8-20)9-10-22/h11-12,22H,3-10H2,1-2H3,(H,17,23,24).
What are the key properties of 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione?
8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 338.41 g/mol, XLogP of -1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73327295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).