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

C15H27N5O4 — CID 78204186

IUPAC8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N(CCO)CCO)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H27N5O4/c1-10(2)4-5-20-11-12(18(3)15(24)17-13(11)23)16-14(20)19(6-8-21)7-9-22/h10-12,21-22H,4-9H2,1-3H3,(H,17,23,24)
InChIKeyCJWSZYMBZWRNBS-UHFFFAOYSA-N
MW341.41 g/mol
LogP-1.13
Rot. Bonds7

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

8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78204186) has the molecular formula C15H27N5O4 and a molecular weight of 341.41 g/mol. Its IUPAC name is 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
PubChem CID78204186
Molecular FormulaC15H27N5O4
Molecular Weight341.41 g/mol
Exact Mass341.21
IUPAC Name8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione
SMILESCC(C)CCN1C(N(CCO)CCO)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C15H27N5O4/c1-10(2)4-5-20-11-12(18(3)15(24)17-13(11)23)16-14(20)19(6-8-21)7-9-22/h10-12,21-22H,4-9H2,1-3H3,(H,17,23,24)
InChIKeyCJWSZYMBZWRNBS-UHFFFAOYSA-N
XLogP-1.13
TPSA108.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)-N-(2-methylbutyl)acetamide
CID 54760769
(4R,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786088
(4R,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786090
(4S,5S)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786092
(4S,5R)-7-(3-hydroxypropyl)-1,3-dimethyl-5,9-dihydro-4H-purin-7-ium-2,6-dione
CID 7786094
7-(2-Hydroxyethyl)-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 44483264
7-(2-Hydroxyethyl)-3-methyl-8-piperazin-1-yl-4,5-dihydropurine-2,6-dione
CID 73257360
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
7-(2-Hydroxyethyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327266
7-(2-Hydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327267
7-(2,3-Dihydroxypropyl)-3-methyl-8-(propan-2-ylamino)-4,5-dihydropurine-2,6-dione
CID 73327274
7-Ethyl-8-[4-(2-hydroxyethyl)piperazin-1-yl]-3-methyl-4,5-dihydropurine-2,6-dione
CID 73327293

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione (CID 78204186) is 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione is CC(C)CCN1C(N(CCO)CCO)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is CJWSZYMBZWRNBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O4/c1-10(2)4-5-20-11-12(18(3)15(24)17-13(11)23)16-14(20)19(6-8-21)7-9-22/h10-12,21-22H,4-9H2,1-3H3,(H,17,23,24).
What are the key properties of 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione?
8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 341.41 g/mol, XLogP of -1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-hydroxyethyl)amino]-3-methyl-7-(3-methylbutyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78204186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).