ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C19H25N5O2 — CID 2142069

IUPACethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2ncnn2[C@H](c2ccc(N(CC)CC)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C19H25N5O2/c1-5-23(6-2)15-10-8-14(9-11-15)17-16(18(25)26-7-3)13(4)22-19-20-12-21-24(17)19/h8-12,16-17H,4-7H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
InChIKeyGNDJPLVYBLDQFF-DLBZAZTESA-N
MW355.44 g/mol
LogP2.83
Rot. Bonds6

About ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 2142069) has the molecular formula C19H25N5O2 and a molecular weight of 355.44 g/mol. Its IUPAC name is ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID2142069
Molecular FormulaC19H25N5O2
Molecular Weight355.44 g/mol
Exact Mass355.20
IUPAC Nameethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESC=C1Nc2ncnn2[C@H](c2ccc(N(CC)CC)cc2)[C@H]1C(=O)OCC
InChIInChI=1S/C19H25N5O2/c1-5-23(6-2)15-10-8-14(9-11-15)17-16(18(25)26-7-3)13(4)22-19-20-12-21-24(17)19/h8-12,16-17H,4-7H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1
InChIKeyGNDJPLVYBLDQFF-DLBZAZTESA-N
XLogP2.83
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 5-methylidene-7-quinolin-6-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4199865
ethyl 7-(2-chlorophenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4113458
ethyl 7-[4-(diethylamino)phenyl]-5-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 4898838
ethyl 4-[[7-(3-hydroxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 4109089
(7R)-N-(4-chlorophenyl)-7-[4-(diethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 137030543
7-[4-(diethylamino)phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 4237846
1-[7-(3-ethoxy-4-phenylmethoxyphenyl)-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 4255758
ethyl (6R,7S)-7-(4-chlorophenyl)-5-methylidene-2-sulfanylidene-1,4,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 2421303
ethyl (7R)-7-[4-(dimethylamino)phenyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 746505
(6R,7S)-7-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-methylidene-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2142080
methyl (6S,7R)-7-(4-ethoxyphenyl)-5-methylidene-6,7-dihydro-4H-tetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2233796
benzyl 4-[4-(diethylamino)phenyl]-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate
CID 4114451

Frequently Asked Questions

What is the IUPAC name of ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 2142069) is ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is C=C1Nc2ncnn2[C@H](c2ccc(N(CC)CC)cc2)[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is GNDJPLVYBLDQFF-DLBZAZTESA-N. The full InChI is InChI=1S/C19H25N5O2/c1-5-23(6-2)15-10-8-14(9-11-15)17-16(18(25)26-7-3)13(4)22-19-20-12-21-24(17)19/h8-12,16-17H,4-7H2,1-3H3,(H,20,21,22)/t16-,17+/m0/s1.
What are the key properties of ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R,7S)-7-[4-(diethylamino)phenyl]-5-methylidene-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2142069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).