ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate

C14H17N5O3 — CID 167930623

IUPACethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C=CCN(c2nc3ncn(C)c3c(=O)[nH]2)C1
InChIInChI=1S/C14H17N5O3/c1-3-22-13(21)9-5-4-6-19(7-9)14-16-11-10(12(20)17-14)18(2)8-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,20)
InChIKeyIHWGOUKNBJUQBQ-UHFFFAOYSA-N
MW303.32 g/mol
LogP0.21
Rot. Bonds3

About ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate

ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate (PubChem CID 167930623) has the molecular formula C14H17N5O3 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate
PubChem CID167930623
Molecular FormulaC14H17N5O3
Molecular Weight303.32 g/mol
Exact Mass303.13
IUPAC Nameethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate
SMILESCCOC(=O)C1C=CCN(c2nc3ncn(C)c3c(=O)[nH]2)C1
InChIInChI=1S/C14H17N5O3/c1-3-22-13(21)9-5-4-6-19(7-9)14-16-11-10(12(20)17-14)18(2)8-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,20)
InChIKeyIHWGOUKNBJUQBQ-UHFFFAOYSA-N
XLogP0.21
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(5-fluoro-3,6-dihydro-2H-pyridin-1-yl)-7-methyl-1H-purin-6-one
CID 167831443
ethyl 3-methyl-5-oxo-6,7-dihydro-4H-imidazo[4,5-b]pyridine-6-carboxylate
CID 163748228
7-methyl-2-piperidin-4-yl-1H-purin-6-one
CID 136922648
ethyl (5E,7S)-1-methyl-9-oxo-3,4,7,8-tetrahydro-2H-azonine-7-carboxylate
CID 11127978
2-(1H-indol-4-ylmethylamino)-7-methyl-1H-purin-6-one
CID 167966256
ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate
CID 118139282
ethyl 1-[(9S)-9-(2-hydroxyphenyl)-1,7-dioxo-2,8,9,10-tetrahydropyrimido[4,5-c]isoquinolin-3-yl]piperidine-4-carboxylate
CID 136827887
ethyl 1-[(5R)-5-(ethylcarbamoyl)-4,7-dioxo-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidin-2-yl]piperidine-4-carboxylate
CID 135895070
2-amino-7-(2-methylprop-2-enoyl)-1H-purin-6-one
CID 139915497
ethyl (1R)-cyclohepta-2,5-diene-1-carboxylate
CID 11788493
6-ethoxy-7-methylpurin-2-amine
CID 71574002
ethyl 2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57152034

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate?
The IUPAC name of ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate (CID 167930623) is ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate is CCOC(=O)C1C=CCN(c2nc3ncn(C)c3c(=O)[nH]2)C1.
What is the InChIKey of ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate?
The InChIKey is IHWGOUKNBJUQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3/c1-3-22-13(21)9-5-4-6-19(7-9)14-16-11-10(12(20)17-14)18(2)8-15-11/h4-5,8-9H,3,6-7H2,1-2H3,(H,16,17,20).
What are the key properties of ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate?
ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(7-methyl-6-oxo-1H-purin-2-yl)-3,6-dihydro-2H-pyridine-3-carboxylate is sourced from PubChem (CID 167930623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).