ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C13H18N4O5 — CID 46257753

IUPACethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N(C)CC(OC)OC)c12
InChIInChI=1S/C13H18N4O5/c1-5-21-13(18)10-9-11(14-7-15-12(9)22-16-10)17(2)6-8(19-3)20-4/h7-8H,5-6H2,1-4H3
InChIKeyRQPXGEWQPMQRJK-UHFFFAOYSA-N
MW310.31 g/mol
LogP0.85
Rot. Bonds7

About ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 46257753) has the molecular formula C13H18N4O5 and a molecular weight of 310.31 g/mol. Its IUPAC name is ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID46257753
Molecular FormulaC13H18N4O5
Molecular Weight310.31 g/mol
Exact Mass310.13
IUPAC Nameethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2ncnc(N(C)CC(OC)OC)c12
InChIInChI=1S/C13H18N4O5/c1-5-21-13(18)10-9-11(14-7-15-12(9)22-16-10)17(2)6-8(19-3)20-4/h7-8H,5-6H2,1-4H3
InChIKeyRQPXGEWQPMQRJK-UHFFFAOYSA-N
XLogP0.85
TPSA99.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[cyclohexyl(propan-2-yl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340170
ethyl 4-(2-methylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340158
ethyl 4-(2-ethylanilino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340159
ethyl 4-(2-methoxy-N,5-dimethylanilino)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947946
ethyl 4-[1-(1-adamantyl)propan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340180
ethyl 4-(2-phenylethylamino)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947898
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340163
ethyl 4-[(2,5-dimethoxyphenyl)methylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340157
ethyl 4-(4-benzylpiperazin-1-yl)-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46340131
ethyl 4-[4-(furan-2-yl)butan-2-ylamino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 20947894
ethyl 1,2,4-oxadiazole-5-carboxylate
CID 21498811
ethyl 5-bromo-4-methyl-1,2-benzoxazole-3-carboxylate
CID 134129683

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 46257753) is ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2ncnc(N(C)CC(OC)OC)c12.
What is the InChIKey of ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is RQPXGEWQPMQRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O5/c1-5-21-13(18)10-9-11(14-7-15-12(9)22-16-10)17(2)6-8(19-3)20-4/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2,2-dimethoxyethyl(methyl)amino]-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 46257753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).