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

C19H20ClN5O4 — CID 9307784

IUPAC[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3ncnn3c2C)cc1Cl
InChIInChI=1S/C19H20ClN5O4/c1-10-14(11(2)25-19(23-10)21-9-22-25)8-17(26)29-12(3)18(27)24-13-5-6-16(28-4)15(20)7-13/h5-7,9,12H,8H2,1-4H3,(H,24,27)/t12-/m0/s1
InChIKeyPRPGIXDJILHVJP-LBPRGKRZSA-N
MW417.85 g/mol
LogP2.52
Rot. Bonds6

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

[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 9307784) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID9307784
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCOc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3ncnn3c2C)cc1Cl
InChIInChI=1S/C19H20ClN5O4/c1-10-14(11(2)25-19(23-10)21-9-22-25)8-17(26)29-12(3)18(27)24-13-5-6-16(28-4)15(20)7-13/h5-7,9,12H,8H2,1-4H3,(H,24,27)/t12-/m0/s1
InChIKeyPRPGIXDJILHVJP-LBPRGKRZSA-N
XLogP2.52
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819437
[(2R)-1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307772
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307737
[(2R)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307732
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307712
[(2R)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307802
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819370
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819064
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819389
[(2S)-1-(2,3-dihydro-1H-inden-5-ylamino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8960254
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367068
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8886294

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 9307784) is [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is COc1ccc(NC(=O)[C@H](C)OC(=O)Cc2c(C)nc3ncnn3c2C)cc1Cl.
What is the InChIKey of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is PRPGIXDJILHVJP-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-10-14(11(2)25-19(23-10)21-9-22-25)8-17(26)29-12(3)18(27)24-13-5-6-16(28-4)15(20)7-13/h5-7,9,12H,8H2,1-4H3,(H,24,27)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 417.85 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 9307784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).