prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C22H25N5O5 — CID 135805428

IUPACprop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O5/c1-3-10-31-21(29)19-15(2)25-22-23-14-24-27(22)20(19)16-4-6-17(7-5-16)32-13-18(28)26-8-11-30-12-9-26/h3-7,14,20H,1,8-13H2,2H3,(H,23,24,25)
InChIKeyNNWXODYEBPDIGM-UHFFFAOYSA-N
MW439.47 g/mol
LogP1.53
Rot. Bonds7

About prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 135805428) has the molecular formula C22H25N5O5 and a molecular weight of 439.47 g/mol. Its IUPAC name is prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID135805428
Molecular FormulaC22H25N5O5
Molecular Weight439.47 g/mol
Exact Mass439.19
IUPAC Nameprop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N2CCOCC2)cc1
InChIInChI=1S/C22H25N5O5/c1-3-10-31-21(29)19-15(2)25-22-23-14-24-27(22)20(19)16-4-6-17(7-5-16)32-13-18(28)26-8-11-30-12-9-26/h3-7,14,20H,1,8-13H2,2H3,(H,23,24,25)
InChIKeyNNWXODYEBPDIGM-UHFFFAOYSA-N
XLogP1.53
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

prop-2-enyl 7-(4-butoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135805422
prop-2-enyl (7S)-7-(4-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136667763
prop-2-enyl (7S)-5-methyl-7-(4-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690553
[(7S)-5-methyl-7-(4-phenylmethoxyphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-morpholin-4-ylmethanone
CID 135880070
prop-2-enyl (7R)-7-(3-bromophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690550
prop-2-enyl (7S)-7-(3-bromo-4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136690581
benzyl 2-benzylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135793183
benzyl 2-butylsulfanyl-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695058
2-methoxyethyl (7S)-7-(4-ethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 136829609
ethyl 2-[(2-chlorophenyl)methylsulfanyl]-5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135664974
ethyl 7-(4-hydroxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2790853
ethyl (7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 725503

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 135805428) is prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)Nc2ncnn2C1c1ccc(OCC(=O)N2CCOCC2)cc1.
What is the InChIKey of prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is NNWXODYEBPDIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O5/c1-3-10-31-21(29)19-15(2)25-22-23-14-24-27(22)20(19)16-4-6-17(7-5-16)32-13-18(28)26-8-11-30-12-9-26/h3-7,14,20H,1,8-13H2,2H3,(H,23,24,25).
What are the key properties of prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 5-methyl-7-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 135805428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).