methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate

C12H16N4O3S — CID 133364985

IUPACmethyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate
SMILESCCN(CC(C)C(=O)OC)c1nn2c(=O)ccnc2s1
InChIInChI=1S/C12H16N4O3S/c1-4-15(7-8(2)10(18)19-3)12-14-16-9(17)5-6-13-11(16)20-12/h5-6,8H,4,7H2,1-3H3
InChIKeyKMTPGFKGCNVDHV-UHFFFAOYSA-N
MW296.35 g/mol
LogP0.79
Rot. Bonds5

About methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate

methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate (PubChem CID 133364985) has the molecular formula C12H16N4O3S and a molecular weight of 296.35 g/mol. Its IUPAC name is methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate
PubChem CID133364985
Molecular FormulaC12H16N4O3S
Molecular Weight296.35 g/mol
Exact Mass296.09
IUPAC Namemethyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate
SMILESCCN(CC(C)C(=O)OC)c1nn2c(=O)ccnc2s1
InChIInChI=1S/C12H16N4O3S/c1-4-15(7-8(2)10(18)19-3)12-14-16-9(17)5-6-13-11(16)20-12/h5-6,8H,4,7H2,1-3H3
InChIKeyKMTPGFKGCNVDHV-UHFFFAOYSA-N
XLogP0.79
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate with MolForge

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Related Compounds

7-ethyl-2-[ethyl(2-methylbutyl)amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133356910
2-(5,5-dimethylhexan-2-ylamino)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133311802
2-[1-(2,4-dimethylphenyl)propan-2-ylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133293858
2-[methyl-[(1R,3R)-3-methylcyclohexyl]amino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 97312321
2-prop-1-ynyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 70420571
3-[ethyl(1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 62854028
methyl 2-methyl-3-[methyl-(4-methyl-3-oxopyrazin-2-yl)amino]propanoate
CID 62940103
methyl 3-[(7-hydroxyisoquinolin-1-yl)-methylamino]-2-methylpropanoate
CID 106541967
3-[ethyl-(5-nitro-1,3-thiazol-2-yl)amino]-2-methylpropanoic acid
CID 102769799
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
2-[2-(tert-butylamino)ethylamino]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133276298
methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540

Frequently Asked Questions

What is the IUPAC name of methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate (CID 133364985) is methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate is CCN(CC(C)C(=O)OC)c1nn2c(=O)ccnc2s1.
What is the InChIKey of methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate?
The InChIKey is KMTPGFKGCNVDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O3S/c1-4-15(7-8(2)10(18)19-3)12-14-16-9(17)5-6-13-11(16)20-12/h5-6,8H,4,7H2,1-3H3.
What are the key properties of methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate?
methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate has a molecular weight of 296.35 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[ethyl-(5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-2-methylpropanoate is sourced from PubChem (CID 133364985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).