8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione

C20H30N6O4 — CID 11750454

IUPAC8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(NCC(OC)OC)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C20H30N6O4/c1-5-9-25-18-16(19(27)26(10-6-2)20(25)28)23-17(24-18)13-7-8-14(21-11-13)22-12-15(29-3)30-4/h7-8,11,15-16,18H,5-6,9-10,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyXAXFYGZUAFOQSU-UHFFFAOYSA-N
MW418.50 g/mol
LogP1.24
Rot. Bonds10

About 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione

8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione (PubChem CID 11750454) has the molecular formula C20H30N6O4 and a molecular weight of 418.50 g/mol. Its IUPAC name is 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
PubChem CID11750454
Molecular FormulaC20H30N6O4
Molecular Weight418.50 g/mol
Exact Mass418.23
IUPAC Name8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione
SMILESCCCN1C(=O)C2NC(c3ccc(NCC(OC)OC)nc3)=NC2N(CCC)C1=O
InChIInChI=1S/C20H30N6O4/c1-5-9-25-18-16(19(27)26(10-6-2)20(25)28)23-17(24-18)13-7-8-14(21-11-13)22-12-15(29-3)30-4/h7-8,11,15-16,18H,5-6,9-10,12H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyXAXFYGZUAFOQSU-UHFFFAOYSA-N
XLogP1.24
TPSA108.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione with MolForge

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Related Compounds

N-cyclohexyl-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 44157583
(3S,5R)-5-N-cyclopropyl-3-N-[(2R)-1-ethoxy-3-methylbutan-2-yl]-5-N-(5-propan-2-yl-2-pyridinyl)piperidine-3,5-dicarboxamide
CID 25143504
N-(Benzylcarbamoyl-methyl)-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 650893
N-(4-methylcyclohexyl)-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 44157662
N-cycloheptyl-1-(2-morpholin-4-ylethyl)-2-oxo-1,8-naphthyridine-3-carboxamide
CID 44157743
N-(5-methyl-2-pyridinyl)-4-morpholin-4-yl-4-oxobutanamide
CID 24688008
methyl N-[[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-2,3-dihydropyrrolo[2,3-b]pyridin-2-yl]methyl]carbamate
CID 73777124
N-[(2-Methoxy-ethylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-p-tolyl-succinamide
CID 3205188
N-[(4-Fluoro-benzylcarbamoyl)-methyl]-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 655501
N-(cyclohexylcarbamoyl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 2998706
N~2~-methyl-N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}glycinamide
CID 56883883
N-(5-cyano-2-pyridinyl)-2-morpholin-4-ylacetamide
CID 44574363

Frequently Asked Questions

What is the IUPAC name of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The IUPAC name of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione (CID 11750454) is 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione.
What is the SMILES notation for 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The canonical SMILES for 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione is CCCN1C(=O)C2NC(c3ccc(NCC(OC)OC)nc3)=NC2N(CCC)C1=O.
What is the InChIKey of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
The InChIKey is XAXFYGZUAFOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O4/c1-5-9-25-18-16(19(27)26(10-6-2)20(25)28)23-17(24-18)13-7-8-14(21-11-13)22-12-15(29-3)30-4/h7-8,11,15-16,18H,5-6,9-10,12H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione?
8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione has a molecular weight of 418.50 g/mol, XLogP of 1.24, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-(2,2-dimethoxyethylamino)-3-pyridinyl]-1,3-dipropyl-5,7-dihydro-4H-purine-2,6-dione is sourced from PubChem (CID 11750454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).