(7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C20H21N5O4 — CID 136791814

IUPAC(7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCCOCc1nc2n(n1)[C@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2
InChIInChI=1S/C20H21N5O4/c1-28-9-10-29-12-17-22-20-23-18(26)11-16(25(20)24-17)19(27)21-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16H,9-12H2,1H3,(H,21,27)(H,22,23,24,26)/t16-/m0/s1
InChIKeyJYCUAENQUBIODG-INIZCTEOSA-N
MW395.42 g/mol
LogP2.12
Rot. Bonds7

About (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

(7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 136791814) has the molecular formula C20H21N5O4 and a molecular weight of 395.42 g/mol. Its IUPAC name is (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID136791814
Molecular FormulaC20H21N5O4
Molecular Weight395.42 g/mol
Exact Mass395.16
IUPAC Name(7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCCOCc1nc2n(n1)[C@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2
InChIInChI=1S/C20H21N5O4/c1-28-9-10-29-12-17-22-20-23-18(26)11-16(25(20)24-17)19(27)21-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16H,9-12H2,1H3,(H,21,27)(H,22,23,24,26)/t16-/m0/s1
InChIKeyJYCUAENQUBIODG-INIZCTEOSA-N
XLogP2.12
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide with MolForge

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Related Compounds

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)-2-methyl-N-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135783474
(7R)-2-(2-methylpropyl)-5-oxo-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881600
(7R)-N-(2-ethoxyphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135783441
N-(2-methoxyphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4904884
(7R)-N-(2-methoxyphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135830439
(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
(7S)-N-(3-chloro-2-methylphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135849052
(7S)-N-(4-acetamidophenyl)-5-oxo-2-propyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135958099
N-(2-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2981207
(7S)-N-(4-methylphenyl)-2-(2-methylpropyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881601
(7R)-N-(2-ethoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135554889

Frequently Asked Questions

What is the IUPAC name of (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 136791814) is (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is COCCOCc1nc2n(n1)[C@H](C(=O)Nc1cccc3ccccc13)CC(=O)N2.
What is the InChIKey of (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is JYCUAENQUBIODG-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N5O4/c1-28-9-10-29-12-17-22-20-23-18(26)11-16(25(20)24-17)19(27)21-15-8-4-6-13-5-2-3-7-14(13)15/h2-8,16H,9-12H2,1H3,(H,21,27)(H,22,23,24,26)/t16-/m0/s1.
What are the key properties of (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 395.42 g/mol, XLogP of 2.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-(2-methoxyethoxymethyl)-N-naphthalen-1-yl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 136791814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).