(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C21H19N5O5 — CID 135938283

IUPAC(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)[C@@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)cc1
InChIInChI=1S/C21H19N5O5/c1-29-14-5-2-12(3-6-14)19-24-21-23-18(27)11-15(26(21)25-19)20(28)22-13-4-7-16-17(10-13)31-9-8-30-16/h2-7,10,15H,8-9,11H2,1H3,(H,22,28)(H,23,24,25,27)/t15-/m1/s1
InChIKeyAXUQGGRCWXMBTO-OAHLLOKOSA-N
MW421.41 g/mol
LogP2.25
Rot. Bonds4

About (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135938283) has the molecular formula C21H19N5O5 and a molecular weight of 421.41 g/mol. Its IUPAC name is (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135938283
Molecular FormulaC21H19N5O5
Molecular Weight421.41 g/mol
Exact Mass421.14
IUPAC Name(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)[C@@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)cc1
InChIInChI=1S/C21H19N5O5/c1-29-14-5-2-12(3-6-14)19-24-21-23-18(27)11-15(26(21)25-19)20(28)22-13-4-7-16-17(10-13)31-9-8-30-16/h2-7,10,15H,8-9,11H2,1H3,(H,22,28)(H,23,24,25,27)/t15-/m1/s1
InChIKeyAXUQGGRCWXMBTO-OAHLLOKOSA-N
XLogP2.25
TPSA116.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(7R)-N-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938267
2-(4-chlorophenyl)-N-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4910489
(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136713252
(7S)-N-(4-ethylphenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938274
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135650071
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135624848
(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135950487
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2980428
(7R)-N-(2-methoxyphenyl)-2-(4-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881632
2-(4-chlorophenyl)-N-(4-ethylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4909447
(7S)-N-(3,4-dimethylphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135714329
(7R)-N-(5-chloro-2-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938233

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135938283) is (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is COc1ccc(-c2nc3n(n2)[C@@H](C(=O)Nc2ccc4c(c2)OCCO4)CC(=O)N3)cc1.
What is the InChIKey of (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is AXUQGGRCWXMBTO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19N5O5/c1-29-14-5-2-12(3-6-14)19-24-21-23-18(27)11-15(26(21)25-19)20(28)22-13-4-7-16-17(10-13)31-9-8-30-16/h2-7,10,15H,8-9,11H2,1H3,(H,22,28)(H,23,24,25,27)/t15-/m1/s1.
What are the key properties of (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 421.41 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135938283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).