ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate

C12H14ClN5O3 — CID 118139282

IUPACethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(c2nc3ncnc(Cl)c3[nH]2)CCO1
InChIInChI=1S/C12H14ClN5O3/c1-2-20-11(19)7-5-18(3-4-21-7)12-16-8-9(13)14-6-15-10(8)17-12/h6-7H,2-5H2,1H3,(H,14,15,16,17)
InChIKeyGDYQOUIRCDSGDO-UHFFFAOYSA-N
MW311.73 g/mol
LogP0.77
Rot. Bonds3

About ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate

ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate (PubChem CID 118139282) has the molecular formula C12H14ClN5O3 and a molecular weight of 311.73 g/mol. Its IUPAC name is ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate
PubChem CID118139282
Molecular FormulaC12H14ClN5O3
Molecular Weight311.73 g/mol
Exact Mass311.08
IUPAC Nameethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate
SMILESCCOC(=O)C1CN(c2nc3ncnc(Cl)c3[nH]2)CCO1
InChIInChI=1S/C12H14ClN5O3/c1-2-20-11(19)7-5-18(3-4-21-7)12-16-8-9(13)14-6-15-10(8)17-12/h6-7H,2-5H2,1H3,(H,14,15,16,17)
InChIKeyGDYQOUIRCDSGDO-UHFFFAOYSA-N
XLogP0.77
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-(5-methylpyrrolo[3,2-d]pyrimidin-4-yl)morpholine-2-carboxylate
CID 166387406
6-chloro-7H-purine-8-carboxamide
CID 87503096
ethyl 4-(6-chloro-5-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 107877549
(2S)-4-(7-chloro-8-methylquinolin-2-yl)morpholine-2-carboxamide
CID 97258760
4-(3-methylquinoxalin-2-yl)morpholine-2-carboxamide
CID 49432754
(2R)-4-(6-chloropyrimidin-4-yl)morpholine-2-carboxylic acid
CID 175148937
2-(6-chloro-7H-purin-8-yl)propan-2-ol
CID 119092431
2-(3-ethoxycarbonylpiperidin-1-yl)-3H-benzimidazole-5-carboxylic acid
CID 82563127
methyl 4-pyrimidin-4-ylmorpholine-2-carboxylate
CID 115538521
ethyl 2-amino-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine-8-carboxylate
CID 131346175
methyl 4-(5,6,7,8-tetrahydroquinazolin-4-yl)morpholine-2-carboxylate
CID 81005732
ethyl (3R)-1-(4,5-dichloropyrimidin-2-yl)piperidine-3-carboxylate
CID 135137910

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate?
The IUPAC name of ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate (CID 118139282) is ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate.
What is the SMILES notation for ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate?
The canonical SMILES for ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate is CCOC(=O)C1CN(c2nc3ncnc(Cl)c3[nH]2)CCO1.
What is the InChIKey of ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate?
The InChIKey is GDYQOUIRCDSGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O3/c1-2-20-11(19)7-5-18(3-4-21-7)12-16-8-9(13)14-6-15-10(8)17-12/h6-7H,2-5H2,1H3,(H,14,15,16,17).
What are the key properties of ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate?
ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate has a molecular weight of 311.73 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloro-7H-purin-8-yl)morpholine-2-carboxylate is sourced from PubChem (CID 118139282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).