[(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

C20H24N6O3 — CID 27765922

IUPAC[(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
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2nc(N)nn2c1C
InChIInChI=1S/C20H24N6O3/c1-11-7-5-6-8-16(11)23-18(28)14(4)29-17(27)10-9-15-12(2)22-20-24-19(21)25-26(20)13(15)3/h5-8,14H,9-10H2,1-4H3,(H2,21,25)(H,23,28)/t14-/m0/s1
InChIKeyNSSLLYMEWFLVQL-AWEZNQCLSA-N
MW396.45 g/mol
LogP2.13
Rot. Bonds6

About [(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

[(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 (PubChem CID 27765922) has the molecular formula C20H24N6O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID27765922
Molecular FormulaC20H24N6O3
Molecular Weight396.45 g/mol
Exact Mass396.19
IUPAC Name[(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
SMILESCc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2nc(N)nn2c1C
InChIInChI=1S/C20H24N6O3/c1-11-7-5-6-8-16(11)23-18(28)14(4)29-17(27)10-9-15-12(2)22-20-24-19(21)25-26(20)13(15)3/h5-8,14H,9-10H2,1-4H3,(H2,21,25)(H,23,28)/t14-/m0/s1
InChIKeyNSSLLYMEWFLVQL-AWEZNQCLSA-N
XLogP2.13
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[(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-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 26003980
(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-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783089
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CID 9064456
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064453
[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
[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
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734654
[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
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2nc(N)nn2c1C.
What is the InChIKey of [(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?
The InChIKey is NSSLLYMEWFLVQL-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N6O3/c1-11-7-5-6-8-16(11)23-18(28)14(4)29-17(27)10-9-15-12(2)22-20-24-19(21)25-26(20)13(15)3/h5-8,14H,9-10H2,1-4H3,(H2,21,25)(H,23,28)/t14-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 396.45 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 27765922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).