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

C13H18N6O3 — CID 167807924

IUPAC(1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OC(C)C(N)=O
InChIInChI=1S/C13H18N6O3/c1-6-9(4-5-10(20)22-8(3)11(14)21)7(2)19-13(16-6)17-12(15)18-19/h8H,4-5H2,1-3H3,(H2,14,21)(H2,15,18)
InChIKeyDLBZCDRNSFABHE-UHFFFAOYSA-N
MW306.33 g/mol
LogP-0.33
Rot. Bonds5

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

(1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 167807924) has the molecular formula C13H18N6O3 and a molecular weight of 306.33 g/mol. Its IUPAC name is (1-amino-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(1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID167807924
Molecular FormulaC13H18N6O3
Molecular Weight306.33 g/mol
Exact Mass306.14
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OC(C)C(N)=O
InChIInChI=1S/C13H18N6O3/c1-6-9(4-5-10(20)22-8(3)11(14)21)7(2)19-13(16-6)17-12(15)18-19/h8H,4-5H2,1-3H3,(H2,14,21)(H2,15,18)
InChIKeyDLBZCDRNSFABHE-UHFFFAOYSA-N
XLogP-0.33
TPSA138.49 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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
[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
[(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
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734652
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230
[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
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734507
3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(1S)-1-cyclobutylethyl]propanamide
CID 99626638
(1-oxo-1-pyrrolidin-1-ylpropan-2-yl) 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 55441743
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 4855252
1,3-benzoxazol-2-ylmethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914553

Frequently Asked Questions

What is the IUPAC name of (1-amino-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 (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) is (1-amino-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 (1-amino-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 (1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OC(C)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is DLBZCDRNSFABHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3/c1-6-9(4-5-10(20)22-8(3)11(14)21)7(2)19-13(16-6)17-12(15)18-19/h8H,4-5H2,1-3H3,(H2,14,21)(H2,15,18).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
(1-amino-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 306.33 g/mol, XLogP of -0.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-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 167807924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).