5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C44H42N10O8 — CID 158616592

IUPAC5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccccc3)nc12.COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C23H23N5O4.C21H19N5O4/c1-4-32-22(29)17-14-25-23(24-13-15-10-11-18(30-2)19(12-15)31-3)28-21(17)26-20(27-28)16-8-6-5-7-9-16;1-29-16-9-8-13(10-17(16)30-2)11-22-21-23-12-15(20(27)28)19-24-18(25-26(19)21)14-6-4-3-5-7-14/h5-12,14H,4,13H2,1-3H3,(H,24,25);3-10,12H,11H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyHXLVLGUHVREDGP-UHFFFAOYSA-N
MW838.88 g/mol
LogP6.72
Rot. Bonds15

About 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 158616592) has the molecular formula C44H42N10O8 and a molecular weight of 838.88 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID158616592
Molecular FormulaC44H42N10O8
Molecular Weight838.88 g/mol
Exact Mass838.32
IUPAC Name5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccccc3)nc12.COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccccc4)nn23)cc1OC
InChIInChI=1S/C23H23N5O4.C21H19N5O4/c1-4-32-22(29)17-14-25-23(24-13-15-10-11-18(30-2)19(12-15)31-3)28-21(17)26-20(27-28)16-8-6-5-7-9-16;1-29-16-9-8-13(10-17(16)30-2)11-22-21-23-12-15(20(27)28)19-24-18(25-26(19)21)14-6-4-3-5-7-14/h5-12,14H,4,13H2,1-3H3,(H,24,25);3-10,12H,11H2,1-2H3,(H,22,23)(H,27,28)
InChIKeyHXLVLGUHVREDGP-UHFFFAOYSA-N
XLogP6.72
TPSA210.74 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.88
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Analyze 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate with MolForge

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Related Compounds

5-[(3,4-Dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
CID 22002352
Ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 22002364
Ethyl 4-(1,3-benzodioxol-5-ylmethylamino)-2-(4-methylpyrazol-1-yl)pyrimidine-5-carboxylate
CID 663859
Ethyl 5-amino-2-(3,4-dihydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162652864
Ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 69846684
Ethyl 2-(3-methoxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162646056
Ethyl 5-amino-2-(4-phenylmethoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162647492
Ethyl 5-(benzylamino)-2-(3-hydroxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162653053
Ethyl 5-(benzylamino)-2-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162662383
Ethyl 2-(3-hydroxyphenyl)-5-[(4-phenylphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162662786
Ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 162672153
[5-[(3,4-Dimethoxyphenyl)methylamino]-2-(2-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]methanol
CID 69845851

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 158616592) is 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccccc3)nc12.COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccccc4)nn23)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is HXLVLGUHVREDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4.C21H19N5O4/c1-4-32-22(29)17-14-25-23(24-13-15-10-11-18(30-2)19(12-15)31-3)28-21(17)26-20(27-28)16-8-6-5-7-9-16;1-29-16-9-8-13(10-17(16)30-2)11-22-21-23-12-15(20(27)28)19-24-18(25-26(19)21)14-6-4-3-5-7-14/h5-12,14H,4,13H2,1-3H3,(H,24,25);3-10,12H,11H2,1-2H3,(H,22,23)(H,27,28).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 838.88 g/mol, XLogP of 6.72, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid;ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-phenyl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 158616592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).