(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H23N5O4 — CID 136755003

IUPAC(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCc1nc2n(n1)[C@H](c1ccc3c(c1)OCO3)C(C(=O)Nc1ccccc1OC)=C(C)N2
InChIInChI=1S/C23H23N5O4/c1-4-19-26-23-24-13(2)20(22(29)25-15-7-5-6-8-16(15)30-3)21(28(23)27-19)14-9-10-17-18(11-14)32-12-31-17/h5-11,21H,4,12H2,1-3H3,(H,25,29)(H,24,26,27)/t21-/m1/s1
InChIKeyJLLOXFSLRHECJW-OAQYLSRUSA-N
MW433.47 g/mol
LogP3.51
Rot. Bonds5

About (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136755003) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136755003
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCc1nc2n(n1)[C@H](c1ccc3c(c1)OCO3)C(C(=O)Nc1ccccc1OC)=C(C)N2
InChIInChI=1S/C23H23N5O4/c1-4-19-26-23-24-13(2)20(22(29)25-15-7-5-6-8-16(15)30-3)21(28(23)27-19)14-9-10-17-18(11-14)32-12-31-17/h5-11,21H,4,12H2,1-3H3,(H,25,29)(H,24,26,27)/t21-/m1/s1
InChIKeyJLLOXFSLRHECJW-OAQYLSRUSA-N
XLogP3.51
TPSA99.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

7-(1,3-benzodioxol-5-yl)-3-cyano-N-(2-methoxyphenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135653698
(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
(7R)-7-(1,3-benzodioxol-5-yl)-5-methyl-2-methylsulfanyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135894840
(7S)-2-benzylsulfanyl-7-(4-ethylphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136883158
7-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)-5-methyl-N-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135704161
7-(3,4-dimethoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-2-naphthalen-1-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135843331
7-(4-fluorophenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723315
N-(2-methoxyphenyl)-5-methyl-2,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135814716
N-(2-methoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723266
(7R)-2-(3-hydroxypropyl)-N-(2-methoxyphenyl)-5-methyl-7-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135737298
(7S)-N-(2-methoxyphenyl)-5-methyl-7-(3-methylphenyl)-2-methylsulfanyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135830531
7-(4-ethoxyphenyl)-N,2-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135845849

Frequently Asked Questions

What is the IUPAC name of (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136755003) is (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCc1nc2n(n1)[C@H](c1ccc3c(c1)OCO3)C(C(=O)Nc1ccccc1OC)=C(C)N2.
What is the InChIKey of (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is JLLOXFSLRHECJW-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-4-19-26-23-24-13(2)20(22(29)25-15-7-5-6-8-16(15)30-3)21(28(23)27-19)14-9-10-17-18(11-14)32-12-31-17/h5-11,21H,4,12H2,1-3H3,(H,25,29)(H,24,26,27)/t21-/m1/s1.
What are the key properties of (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(1,3-benzodioxol-5-yl)-2-ethyl-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136755003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).