8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione

C18H25N5O5 — CID 78337223

IUPAC8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N(CCO)CCO)N2CCOc1ccccc1
InChIInChI=1S/C18H25N5O5/c1-21-15-14(16(26)20-18(21)27)23(9-12-28-13-5-3-2-4-6-13)17(19-15)22(7-10-24)8-11-25/h2-6,14-15,24-25H,7-12H2,1H3,(H,20,26,27)
InChIKeyJVHQMUKTMFRHKX-UHFFFAOYSA-N
MW391.43 g/mol
LogP-1.10
Rot. Bonds8

About 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione

8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78337223) has the molecular formula C18H25N5O5 and a molecular weight of 391.43 g/mol. Its IUPAC name is 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
PubChem CID78337223
Molecular FormulaC18H25N5O5
Molecular Weight391.43 g/mol
Exact Mass391.19
IUPAC Name8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=C(N(CCO)CCO)N2CCOc1ccccc1
InChIInChI=1S/C18H25N5O5/c1-21-15-14(16(26)20-18(21)27)23(9-12-28-13-5-3-2-4-6-13)17(19-15)22(7-10-24)8-11-25/h2-6,14-15,24-25H,7-12H2,1H3,(H,20,26,27)
InChIKeyJVHQMUKTMFRHKX-UHFFFAOYSA-N
XLogP-1.10
TPSA117.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

8-(dimethylamino)-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203714
8-bromo-7-(2-hydroxy-3-phenoxypropyl)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78213001
8-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione
CID 156591350
7-[3-(4-chlorophenoxy)-2-hydroxypropyl]-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78212792
8-[benzyl(methyl)amino]-3-methyl-7-(3-pyrimidin-2-ylsulfanylpropyl)-4,5-dihydropurine-2,6-dione
CID 78203249
7-butyl-8-(dimethylamino)-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303122
benzyl 2-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]sulfanyl]acetate
CID 78303869
8-[benzyl(methyl)amino]-7-[(2-fluorophenyl)methyl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 78227852
8-(dimethylamino)-3-methyl-7-pentyl-4,5-dihydropurine-2,6-dione
CID 78303009
4-methyl-7-(phenoxymethyl)-4a,7,8,9a-tetrahydropurino[8,7-b][1,3]oxazole-1,3-dione
CID 78207647
3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 78295879
8-[(dibenzylamino)methyl]-3-methyl-7-(2-oxopropyl)-4,5-dihydropurine-2,6-dione
CID 74725358

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione (CID 78337223) is 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=C(N(CCO)CCO)N2CCOc1ccccc1.
What is the InChIKey of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is JVHQMUKTMFRHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O5/c1-21-15-14(16(26)20-18(21)27)23(9-12-28-13-5-3-2-4-6-13)17(19-15)22(7-10-24)8-11-25/h2-6,14-15,24-25H,7-12H2,1H3,(H,20,26,27).
What are the key properties of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione?
8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 391.43 g/mol, XLogP of -1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(2-phenoxyethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78337223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).