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

C18H19ClN6O3 — CID 7734491

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN6O3/c1-10-14(11(2)25-18(21-10)23-17(20)24-25)6-7-16(27)28-9-15(26)22-13-5-3-4-12(19)8-13/h3-5,8H,6-7,9H2,1-2H3,(H2,20,24)(H,22,26)
InChIKeyONQSYDABMDDRMH-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.09
Rot. Bonds6

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

[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734491) has the molecular formula C18H19ClN6O3 and a molecular weight of 402.84 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID7734491
Molecular FormulaC18H19ClN6O3
Molecular Weight402.84 g/mol
Exact Mass402.12
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C18H19ClN6O3/c1-10-14(11(2)25-18(21-10)23-17(20)24-25)6-7-16(27)28-9-15(26)22-13-5-3-4-12(19)8-13/h3-5,8H,6-7,9H2,1-2H3,(H2,20,24)(H,22,26)
InChIKeyONQSYDABMDDRMH-UHFFFAOYSA-N
XLogP2.09
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[2-(3-chloroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782929
[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
[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-[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
(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230
[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-(3-fluoroanilino)-2-oxoethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783004
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030393
N-(3-chlorophenyl)-2-(5,7-dimethyl-2-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 50750372
[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-(3-chloroanilino)-2-oxoethyl] 4-[4-(3-methoxy-3-oxopropyl)-3,5-dimethylpyrazol-1-yl]benzoate
CID 46822230
[2-(4-fluoroanilino)-2-oxoethyl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 27030414

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734491) is [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is Cc1nc2nc(N)nn2c(C)c1CCC(=O)OCC(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ONQSYDABMDDRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O3/c1-10-14(11(2)25-18(21-10)23-17(20)24-25)6-7-16(27)28-9-15(26)22-13-5-3-4-12(19)8-13/h3-5,8H,6-7,9H2,1-2H3,(H2,20,24)(H,22,26).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 402.84 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).