N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide

C18H22N6O4 — CID 3053086

IUPACN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide
SMILESCCN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1cccnc1
InChIInChI=1S/C18H22N6O4/c1-4-23(16(26)12-6-5-7-19-8-12)9-13(25)10-24-11-20-15-14(24)17(27)22(3)18(28)21(15)2/h5-8,11,13,25H,4,9-10H2,1-3H3
InChIKeyNQFXTVAOAPNOFU-UHFFFAOYSA-N
MW386.41 g/mol
LogP-0.65
Rot. Bonds6

About N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide

N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide (PubChem CID 3053086) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide
PubChem CID3053086
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC NameN-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide
SMILESCCN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1cccnc1
InChIInChI=1S/C18H22N6O4/c1-4-23(16(26)12-6-5-7-19-8-12)9-13(25)10-24-11-20-15-14(24)17(27)22(3)18(28)21(15)2/h5-8,11,13,25H,4,9-10H2,1-3H3
InChIKeyNQFXTVAOAPNOFU-UHFFFAOYSA-N
XLogP-0.65
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

7-[3-[ethyl(2-hydroxyethyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione;bis(pyridine-3-carboxylic acid)
CID 57350432
7-[(2S)-2-hydroxy-3-phenoxypropyl]-1,3-dimethylpurine-2,6-dione
CID 6924084
7-[(2S)-2-hydroxy-3-pyrrolidin-1-ium-1-ylpropyl]-1,3-dimethylpurine-2,6-dione
CID 6933232
1,3-dimethyl-7-[3-[methyl-[1-(pyridin-3-ylmethoxy)ethyl]amino]-2-(pyridin-3-ylmethoxy)propyl]purine-2,6-dione
CID 21127621
7-(2,3-dihydroxypropyl)-1,3-dimethylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 69348830
[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-[1-(4-methylphenyl)propan-2-yl]azanium chloride
CID 110175153
7-[3-(4,5-diphenylimidazol-1-yl)-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3435586
7-[3-[3,4-dihydro-2H-pyrrol-5-yl(methyl)amino]-2-hydroxypropyl]-1,3-dimethylpurine-2,6-dione
CID 3062550
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-methylpropanoic acid
CID 54398406
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-N-ethyl-3-hydroxybutanamide
CID 110176026
7-[2-hydroxy-3-[[2-hydroxy-3-(2-phenylmethoxyphenoxy)propyl]-methylamino]propyl]-1,3-dimethylpurine-2,6-dione;hydrochloride
CID 21490670
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-pyridin-3-ylphenyl)acetamide
CID 86764603

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide?
The IUPAC name of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide (CID 3053086) is N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide?
The canonical SMILES for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide is CCN(CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)C(=O)c1cccnc1.
What is the InChIKey of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide?
The InChIKey is NQFXTVAOAPNOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-4-23(16(26)12-6-5-7-19-8-12)9-13(25)10-24-11-20-15-14(24)17(27)22(3)18(28)21(15)2/h5-8,11,13,25H,4,9-10H2,1-3H3.
What are the key properties of N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide?
N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide has a molecular weight of 386.41 g/mol, XLogP of -0.65, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 3053086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).