(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H19N5O3 — CID 18122343

IUPAC(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC(OC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H19N5O3/c1-4-14(16(24)20-13-8-6-5-7-9-13)26-17(25)15-21-18-19-11(2)10-12(3)23(18)22-15/h5-10,14H,4H2,1-3H3,(H,20,24)
InChIKeyGJUIODUCZVWZTG-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.32
Rot. Bonds5

About (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 18122343) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID18122343
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC(OC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)Nc1ccccc1
InChIInChI=1S/C18H19N5O3/c1-4-14(16(24)20-13-8-6-5-7-9-13)26-17(25)15-21-18-19-11(2)10-12(3)23(18)22-15/h5-10,14H,4H2,1-3H3,(H,20,24)
InChIKeyGJUIODUCZVWZTG-UHFFFAOYSA-N
XLogP2.32
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29345725
[(2R)-1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9408078
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7459456
[2-(3-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407932
[1-(N-methylanilino)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 18076527
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 26931332
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 7594722
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2569760
(2S,3S)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-3-methylpentanoic acid
CID 119193998
3-phenylprop-2-enyl 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 71953582
ethyl 2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-5-phenylthiophene-3-carboxylate
CID 112765262
[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 29247291

Frequently Asked Questions

What is the IUPAC name of (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 18122343) is (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCC(OC(=O)c1nc2nc(C)cc(C)n2n1)C(=O)Nc1ccccc1.
What is the InChIKey of (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is GJUIODUCZVWZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-14(16(24)20-13-8-6-5-7-9-13)26-17(25)15-21-18-19-11(2)10-12(3)23(18)22-15/h5-10,14H,4H2,1-3H3,(H,20,24).
What are the key properties of (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
(1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 353.38 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-anilino-1-oxobutan-2-yl) 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 18122343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).