[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

C20H24N6O4 — CID 26003980

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2nc(N)nn2c1C
InChIInChI=1S/C20H24N6O4/c1-11-14(12(2)26-20(22-11)24-19(21)25-26)9-10-17(27)30-13(3)18(28)23-15-7-5-6-8-16(15)29-4/h5-8,13H,9-10H2,1-4H3,(H2,21,25)(H,23,28)/t13-/m0/s1
InChIKeyRRWYNZTVAXWTIT-ZDUSSCGKSA-N
MW412.45 g/mol
LogP1.83
Rot. Bonds7

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 26003980) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID26003980
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2nc(N)nn2c1C
InChIInChI=1S/C20H24N6O4/c1-11-14(12(2)26-20(22-11)24-19(21)25-26)9-10-17(27)30-13(3)18(28)23-15-7-5-6-8-16(15)29-4/h5-8,13H,9-10H2,1-4H3,(H2,21,25)(H,23,28)/t13-/m0/s1
InChIKeyRRWYNZTVAXWTIT-ZDUSSCGKSA-N
XLogP1.83
TPSA133.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 27765922
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 26012153
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783089
(1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 167807924
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638657
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CID 122175613
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064456
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 51644301
[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914557
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
[2-oxo-2-(propan-2-ylamino)ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734632

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 26003980) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2nc(N)nn2c1C.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is RRWYNZTVAXWTIT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-11-14(12(2)26-20(22-11)24-19(21)25-26)9-10-17(27)30-13(3)18(28)23-15-7-5-6-8-16(15)29-4/h5-8,13H,9-10H2,1-4H3,(H2,21,25)(H,23,28)/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 412.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 26003980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).