ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

C19H23N5O3 — CID 23610695

IUPACethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2nc(NCc3cccc(C)c3)[nH]n2c1=O
InChIInChI=1S/C19H23N5O3/c1-4-27-16(25)9-8-15-13(3)21-19-22-18(23-24(19)17(15)26)20-11-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyKKLSSFAOJIERDN-UHFFFAOYSA-N
MW369.43 g/mol
LogP2.14
Rot. Bonds7

About ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate

ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (PubChem CID 23610695) has the molecular formula C19H23N5O3 and a molecular weight of 369.43 g/mol. Its IUPAC name is ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
PubChem CID23610695
Molecular FormulaC19H23N5O3
Molecular Weight369.43 g/mol
Exact Mass369.18
IUPAC Nameethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
SMILESCCOC(=O)CCc1c(C)nc2nc(NCc3cccc(C)c3)[nH]n2c1=O
InChIInChI=1S/C19H23N5O3/c1-4-27-16(25)9-8-15-13(3)21-19-22-18(23-24(19)17(15)26)20-11-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,20,21,22,23)
InChIKeyKKLSSFAOJIERDN-UHFFFAOYSA-N
XLogP2.14
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.43
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzylamino)-5-methyl-6-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 43889277
ethyl 3-[2-[(2-ethoxyanilino)methyl]-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 50748906
ethyl 3-[5-methyl-2-(3-methylphenyl)-7-oxo-1H-pyrazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 845863
2-[(3-bromophenyl)methylamino]-5,6-dimethyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 1266216
ethyl 2-[2-[(4-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]acetate
CID 23610612
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
CID 6485796
6-benzyl-5-methyl-2-[(4-propan-2-yloxyphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 23610774
ethyl 2-[(6-methyl-1H-[1,2,4]triazolo[1,5-a]benzimidazol-2-yl)amino]acetate
CID 82563616
ethyl 2-[4-[(3-methylphenyl)methylamino]phenyl]acetate
CID 175503495
ethyl 3-(2,7-dimethyl-4-oxopyrido[1,2-a]pyrimidin-3-yl)propanoate
CID 6622036
6-chloro-2-[(2-chloro-6-fluorophenyl)methylamino]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 2034860
ethyl 2-[(4-methoxyphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 3919771

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The IUPAC name of ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate (CID 23610695) is ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The canonical SMILES for ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is CCOC(=O)CCc1c(C)nc2nc(NCc3cccc(C)c3)[nH]n2c1=O.
What is the InChIKey of ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
The InChIKey is KKLSSFAOJIERDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3/c1-4-27-16(25)9-8-15-13(3)21-19-22-18(23-24(19)17(15)26)20-11-14-7-5-6-12(2)10-14/h5-7,10H,4,8-9,11H2,1-3H3,(H2,20,21,22,23).
What are the key properties of ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate?
ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate has a molecular weight of 369.43 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-methyl-2-[(3-methylphenyl)methylamino]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate is sourced from PubChem (CID 23610695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).