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

C18H23N5O4 — CID 135601523

IUPAC(7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCCOCc1nc2n(n1)[C@H](C(=O)Nc1ccc(C)cc1C)CC(=O)N2
InChIInChI=1S/C18H23N5O4/c1-11-4-5-13(12(2)8-11)19-17(25)14-9-16(24)21-18-20-15(22-23(14)18)10-27-7-6-26-3/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,19,25)(H,20,21,22,24)/t14-/m0/s1
InChIKeyXHKGOICYCFIPQP-AWEZNQCLSA-N
MW373.41 g/mol
LogP1.58
Rot. Bonds7

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

(7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135601523) has the molecular formula C18H23N5O4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135601523
Molecular FormulaC18H23N5O4
Molecular Weight373.41 g/mol
Exact Mass373.18
IUPAC Name(7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCCOCc1nc2n(n1)[C@H](C(=O)Nc1ccc(C)cc1C)CC(=O)N2
InChIInChI=1S/C18H23N5O4/c1-11-4-5-13(12(2)8-11)19-17(25)14-9-16(24)21-18-20-15(22-23(14)18)10-27-7-6-26-3/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,19,25)(H,20,21,22,24)/t14-/m0/s1
InChIKeyXHKGOICYCFIPQP-AWEZNQCLSA-N
XLogP1.58
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

(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
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
N-(2,4-dimethylphenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4976443
(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)-2-methyl-N-(2-methylphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135783474
N-(2,5-dimethylphenyl)-5-oxo-2-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4911953
(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
(7R)-N-(2,5-dimethoxyphenyl)-2-methyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136865734
(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-(2,4-dimethoxyphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4899941
(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)-2-(2-methylpropyl)-5-oxo-N-phenyl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135881600

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135601523) is (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is COCCOCc1nc2n(n1)[C@H](C(=O)Nc1ccc(C)cc1C)CC(=O)N2.
What is the InChIKey of (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is XHKGOICYCFIPQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N5O4/c1-11-4-5-13(12(2)8-11)19-17(25)14-9-16(24)21-18-20-15(22-23(14)18)10-27-7-6-26-3/h4-5,8,14H,6-7,9-10H2,1-3H3,(H,19,25)(H,20,21,22,24)/t14-/m0/s1.
What are the key properties of (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
(7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 373.41 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135601523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).