ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

C21H24N4O5 — CID 92875508

IUPACethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)n([C@@H](C)C(=O)N(CC)c3cccc(C)c3)c(=O)c12
InChIInChI=1S/C21H24N4O5/c1-6-24(15-10-8-9-12(3)11-15)19(26)13(4)25-14(5)22-18-16(20(25)27)17(23-30-18)21(28)29-7-2/h8-11,13H,6-7H2,1-5H3/t13-/m0/s1
InChIKeyBBMSBKOVQBQIHY-ZDUSSCGKSA-N
MW412.45 g/mol
LogP2.79
Rot. Bonds6

About ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate

ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (PubChem CID 92875508) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
PubChem CID92875508
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nameethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1noc2nc(C)n([C@@H](C)C(=O)N(CC)c3cccc(C)c3)c(=O)c12
InChIInChI=1S/C21H24N4O5/c1-6-24(15-10-8-9-12(3)11-15)19(26)13(4)25-14(5)22-18-16(20(25)27)17(23-30-18)21(28)29-7-2/h8-11,13H,6-7H2,1-5H3/t13-/m0/s1
InChIKeyBBMSBKOVQBQIHY-ZDUSSCGKSA-N
XLogP2.79
TPSA107.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate with MolForge

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Related Compounds

(2S)-2-amino-N-ethyl-3-methyl-N-(3-methylphenyl)butanamide
CID 22690792
ethyl 5-[1-(3-methylanilino)-1-oxobutan-2-yl]-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate
CID 46352953
(2R)-N-methyl-2-(3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl)-N-(3-methylphenyl)propanamide
CID 92751483
(2R)-2-(3,4-dimethyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl)-N-ethyl-N-(3-methylphenyl)butanamide
CID 95064934
N-ethyl-3-methyl-N-(3-methylphenyl)-2-sulfanylbutanamide
CID 107023755
4-(N-ethyl-3-methylanilino)-2,3-dimethyl-4-oxobutanoic acid
CID 103497969
N-ethyl-N-(3-methylphenyl)-2-(4-oxo-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-3-yl)propanamide
CID 50800505
2-bromo-N-ethyl-N-(3-methylphenyl)butanamide
CID 25219729
3-amino-N-ethyl-N-(3-methylphenyl)propanamide
CID 22692119
N-ethyl-2-(5-methyl-1,2-oxazol-3-yl)-N-(3-methylphenyl)acetamide
CID 110428661
ethyl 1-[2-(N-ethyl-3-methylanilino)-2-oxoethyl]-2-methylsulfanyl-6-oxopyrimidine-5-carboxylate
CID 7748486
N-ethyl-3-[(5-methyl-1,2-oxazol-3-yl)amino]-N-(3-methylphenyl)propanamide
CID 109042848

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate (CID 92875508) is ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is CCOC(=O)c1noc2nc(C)n([C@@H](C)C(=O)N(CC)c3cccc(C)c3)c(=O)c12.
What is the InChIKey of ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
The InChIKey is BBMSBKOVQBQIHY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-6-24(15-10-8-9-12(3)11-15)19(26)13(4)25-14(5)22-18-16(20(25)27)17(23-30-18)21(28)29-7-2/h8-11,13H,6-7H2,1-5H3/t13-/m0/s1.
What are the key properties of ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate?
ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2S)-1-(N-ethyl-3-methylanilino)-1-oxopropan-2-yl]-6-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidine-3-carboxylate is sourced from PubChem (CID 92875508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).