ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate

C15H21N3O3 — CID 102972436

IUPACethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CN3CCCC3CO2)nc1C
InChIInChI=1S/C15H21N3O3/c1-3-20-15(19)12-7-16-14(17-10(12)2)13-8-18-6-4-5-11(18)9-21-13/h7,11,13H,3-6,8-9H2,1-2H3
InChIKeyGZALYAGSMZNTHO-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.50
Rot. Bonds3

About ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate

ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate (PubChem CID 102972436) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate
PubChem CID102972436
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Nameethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(C2CN3CCCC3CO2)nc1C
InChIInChI=1S/C15H21N3O3/c1-3-20-15(19)12-7-16-14(17-10(12)2)13-8-18-6-4-5-11(18)9-21-13/h7,11,13H,3-6,8-9H2,1-2H3
InChIKeyGZALYAGSMZNTHO-UHFFFAOYSA-N
XLogP1.50
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate with MolForge

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Related Compounds

(1S)-1-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431987
methyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-amino-6-methylpyrimidine-5-carboxylate
CID 116647620
ethyl 2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 79482118
2-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4,6-dimethylpyrimidin-5-yl]ethanamine
CID 79089379
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5-iodo-N-methylpyrimidin-4-amine
CID 79088263
[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-5,6-dimethylpyrimidin-4-yl]hydrazine
CID 79089276
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-propylpyrimidin-4-amine
CID 79089352
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-7,8-dihydro-6H-quinazolin-5-one
CID 79096392
ethyl 2-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-4-methylpyrimidine-5-carboxylate
CID 98272962
2-[3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 79088934
ethyl 4-(difluoromethyl)-2-(4-methylmorpholin-2-yl)pyrimidine-5-carboxylate
CID 102973255
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 79077578

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate (CID 102972436) is ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(C2CN3CCCC3CO2)nc1C.
What is the InChIKey of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate?
The InChIKey is GZALYAGSMZNTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-3-20-15(19)12-7-16-14(17-10(12)2)13-8-18-6-4-5-11(18)9-21-13/h7,11,13H,3-6,8-9H2,1-2H3.
What are the key properties of ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate?
ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-4-methylpyrimidine-5-carboxylate is sourced from PubChem (CID 102972436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).