methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

C14H14N4O3 — CID 135894929

IUPACmethyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)C[C@@H]1Cn2nc(-c3ccccc3)nc2NC1=O
InChIInChI=1S/C14H14N4O3/c1-21-11(19)7-10-8-18-14(16-13(10)20)15-12(17-18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16,17,20)/t10-/m1/s1
InChIKeySNABBNPBYLJWDN-SNVBAGLBSA-N
MW286.29 g/mol
LogP1.08
Rot. Bonds3

About methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate

methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (PubChem CID 135894929) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
PubChem CID135894929
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Namemethyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate
SMILESCOC(=O)C[C@@H]1Cn2nc(-c3ccccc3)nc2NC1=O
InChIInChI=1S/C14H14N4O3/c1-21-11(19)7-10-8-18-14(16-13(10)20)15-12(17-18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16,17,20)/t10-/m1/s1
InChIKeySNABBNPBYLJWDN-SNVBAGLBSA-N
XLogP1.08
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate with MolForge

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Related Compounds

N-(2-methoxyphenyl)-2-[(6S)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136875248
2-[(6R)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(2-methylphenyl)acetamide
CID 136875242
N-(4-methoxyphenyl)-2-[(6S)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136875244
N-(4-acetamidophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135649956
N-(4-ethylphenyl)-2-[(6R)-2-(methoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetamide
CID 136857083
2-[(6R)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-(3,4,5-trimethoxyphenyl)acetamide
CID 136875313
N-(2-ethylphenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135649966
methyl 2-(3,5-diphenyl-1,2,4-triazol-1-yl)acetate
CID 43839948
N-(2-ethoxyphenyl)-2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135902149
N-(4-fluorophenyl)-2-(5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl)acetamide
CID 135635975
2-[(6S)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 136875272
2-[(6S)-5-oxo-2-phenyl-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]-N-(4-propan-2-ylphenyl)acetamide
CID 135902179

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The IUPAC name of methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate (CID 135894929) is methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate.
What is the SMILES notation for methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The canonical SMILES for methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is COC(=O)C[C@@H]1Cn2nc(-c3ccccc3)nc2NC1=O.
What is the InChIKey of methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
The InChIKey is SNABBNPBYLJWDN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H14N4O3/c1-21-11(19)7-10-8-18-14(16-13(10)20)15-12(17-18)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,15,16,17,20)/t10-/m1/s1.
What are the key properties of methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate?
methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate has a molecular weight of 286.29 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6R)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetate is sourced from PubChem (CID 135894929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).