methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C16H15ClFN5O3 — CID 1265494

IUPACmethyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(NCc3c(F)cccc3Cl)[nH]n2c1=O
InChIInChI=1S/C16H15ClFN5O3/c1-8-9(6-13(24)26-2)14(25)23-16(20-8)21-15(22-23)19-7-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3,(H2,19,20,21,22)
InChIKeyXFTJDGKFCVQXKH-UHFFFAOYSA-N
MW379.78 g/mol
LogP1.85
Rot. Bonds5

About methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 1265494) has the molecular formula C16H15ClFN5O3 and a molecular weight of 379.78 g/mol. Its IUPAC name is methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID1265494
Molecular FormulaC16H15ClFN5O3
Molecular Weight379.78 g/mol
Exact Mass379.08
IUPAC Namemethyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)Cc1c(C)nc2nc(NCc3c(F)cccc3Cl)[nH]n2c1=O
InChIInChI=1S/C16H15ClFN5O3/c1-8-9(6-13(24)26-2)14(25)23-16(20-8)21-15(22-23)19-7-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3,(H2,19,20,21,22)
InChIKeyXFTJDGKFCVQXKH-UHFFFAOYSA-N
XLogP1.85
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.78
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Related Compounds

2-[(2-chloro-6-fluorobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1265655
Methyl {2-[(4-chlorobenzyl)amino]-5-methyl-7-oxo-3,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
CID 665869
2-[(2-chloro-6-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one
CID 1264254
Methyl [2-(4-chlorophenyl)-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
CID 1851779
2-[(2-chlorobenzyl)amino]-5-propyl[1,2,4]triazolo[1,5-a]pyrimidin-7(3H)-one
CID 666913
2-((2-chloro-6-fluorobenzyl)amino)-6,7-dihydro-4H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8(5H)-one
CID 1954637
2-[(2-Chloro-6-fluorobenzyl)amino]-5,6-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 5134517
2-[(2-chlorobenzyl)amino]-4,5,6,7-tetrahydro-8H-cyclopenta[d][1,2,4]triazolo[1,5-a]pyrimidin-8-one
CID 1954514
6-Chloro-2-[(2-chloro-6-fluorobenzyl)amino]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-ol
CID 2034860
Methyl {2-[(4-fluorobenzyl)amino]-7-hydroxy-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
CID 1954920
Methyl {2-[(2-fluorobenzyl)amino]-5-methyl-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}acetate
CID 1966532
2-{[(2-Chloro-6-fluorophenyl)methyl]amino}-4H,5H,6H,7H,8H,9H-[1,2,4]triazolo[3,2-B]quinazolin-9-one
CID 23610714

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 1265494) is methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is COC(=O)Cc1c(C)nc2nc(NCc3c(F)cccc3Cl)[nH]n2c1=O.
What is the InChIKey of methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is XFTJDGKFCVQXKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFN5O3/c1-8-9(6-13(24)26-2)14(25)23-16(20-8)21-15(22-23)19-7-10-11(17)4-3-5-12(10)18/h3-5H,6-7H2,1-2H3,(H2,19,20,21,22).
What are the key properties of methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 379.78 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 1265494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).