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

C20H23N5O4 — CID 7734631

IUPAC(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCc1c(C)nc2nc(N)nn2c1C
InChIInChI=1S/C20H23N5O4/c1-11-16(12(2)25-20(22-11)23-19(21)24-25)6-8-18(27)29-10-15-9-14(13(3)26)5-7-17(15)28-4/h5,7,9H,6,8,10H2,1-4H3,(H2,21,24)
InChIKeyICJPDQYTLQQUOC-UHFFFAOYSA-N
MW397.44 g/mol
LogP2.21
Rot. Bonds7

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

(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 7734631) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID7734631
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)CCc1c(C)nc2nc(N)nn2c1C
InChIInChI=1S/C20H23N5O4/c1-11-16(12(2)25-20(22-11)23-19(21)24-25)6-8-18(27)29-10-15-9-14(13(3)26)5-7-17(15)28-4/h5,7,9H,6,8,10H2,1-4H3,(H2,21,24)
InChIKeyICJPDQYTLQQUOC-UHFFFAOYSA-N
XLogP2.21
TPSA121.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(2,6-dichlorophenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914230
[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
[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914579
1,3-benzoxazol-2-ylmethyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8914553
(5-acetyl-2-methoxyphenyl)methyl 3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 46671831
2-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2-methoxy-5-methylphenyl)methyl]-N-methylacetamide
CID 18118589
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 7734491
(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
[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-[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
(5-acetyl-2-methoxyphenyl)methyl pyridine-4-carboxylate
CID 2626045
(5-acetyl-2-methoxyphenyl)methyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 8661814

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 7734631) is (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is COc1ccc(C(C)=O)cc1COC(=O)CCc1c(C)nc2nc(N)nn2c1C.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is ICJPDQYTLQQUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11-16(12(2)25-20(22-11)23-19(21)24-25)6-8-18(27)29-10-15-9-14(13(3)26)5-7-17(15)28-4/h5,7,9H,6,8,10H2,1-4H3,(H2,21,24).
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate?
(5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 397.44 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 7734631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).