ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

C26H29N5O5 — CID 135798805

IUPACethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccccc2OC)cc1
InChIInChI=1S/C26H29N5O5/c1-4-36-25(34)17-11-13-18(14-12-17)28-24(33)22-16(2)27-26-29-21(10-7-15-32)30-31(26)23(22)19-8-5-6-9-20(19)35-3/h5-6,8-9,11-14,23,32H,4,7,10,15H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyAUECCXJNYXDFNU-UHFFFAOYSA-N
MW491.55 g/mol
LogP3.32
Rot. Bonds9

About ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate

ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (PubChem CID 135798805) has the molecular formula C26H29N5O5 and a molecular weight of 491.55 g/mol. Its IUPAC name is ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
PubChem CID135798805
Molecular FormulaC26H29N5O5
Molecular Weight491.55 g/mol
Exact Mass491.22
IUPAC Nameethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccccc2OC)cc1
InChIInChI=1S/C26H29N5O5/c1-4-36-25(34)17-11-13-18(14-12-17)28-24(33)22-16(2)27-26-29-21(10-7-15-32)30-31(26)23(22)19-8-5-6-9-20(19)35-3/h5-6,8-9,11-14,23,32H,4,7,10,15H2,1-3H3,(H,28,33)(H,27,29,30)
InChIKeyAUECCXJNYXDFNU-UHFFFAOYSA-N
XLogP3.32
TPSA127.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.55
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-(3-hydroxypropyl)-N-(4-iodophenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135609108
ethyl 4-[[(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate
CID 136865886
7-(2,3-dimethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618830
(7S)-7-(2-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890373
7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135594334
(7R)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136755044
7-(2,3-dichlorophenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135770001
(7S)-7-(2,5-dimethoxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135890371
N-(4-fluorophenyl)-2-(3-hydroxypropyl)-5-methyl-7-(2-nitrophenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135709978
7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-N-(4-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135437074
7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 5128481
(7S)-7-(4-hydroxyphenyl)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135882585

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate (CID 135798805) is ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2=C(C)Nc3nc(CCCO)nn3C2c2ccccc2OC)cc1.
What is the InChIKey of ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
The InChIKey is AUECCXJNYXDFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O5/c1-4-36-25(34)17-11-13-18(14-12-17)28-24(33)22-16(2)27-26-29-21(10-7-15-32)30-31(26)23(22)19-8-5-6-9-20(19)35-3/h5-6,8-9,11-14,23,32H,4,7,10,15H2,1-3H3,(H,28,33)(H,27,29,30).
What are the key properties of ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate?
ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate has a molecular weight of 491.55 g/mol, XLogP of 3.32, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-hydroxypropyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carbonyl]amino]benzoate is sourced from PubChem (CID 135798805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).