5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

C19H21N5O2 — CID 118780035

IUPAC5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2c(C(=O)NCC3CCOc4ccccc4C3)nnc2n1
InChIInChI=1S/C19H21N5O2/c1-12-9-13(2)24-17(22-23-19(24)21-12)18(25)20-11-14-7-8-26-16-6-4-3-5-15(16)10-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,25)
InChIKeyRJMVQAOFEYOWJL-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.11
Rot. Bonds3

About 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (PubChem CID 118780035) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
PubChem CID118780035
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Name5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2c(C(=O)NCC3CCOc4ccccc4C3)nnc2n1
InChIInChI=1S/C19H21N5O2/c1-12-9-13(2)24-17(22-23-19(24)21-12)18(25)20-11-14-7-8-26-16-6-4-3-5-15(16)10-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,25)
InChIKeyRJMVQAOFEYOWJL-UHFFFAOYSA-N
XLogP2.11
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide with MolForge

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Related Compounds

1,6-dimethyl-4-oxo-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyridine-2-carboxamide
CID 118768778
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-3-carboxamide
CID 97206782
7-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 74236452
2-(3-methyl-1,2-oxazol-5-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)acetamide
CID 72901594
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)tetrazolo[1,5-a]pyridine-7-carboxamide
CID 72933735
1-methyl-6-oxo-N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyridazine-3-carboxamide
CID 125169038
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 72845601
N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-1H-indole-6-carboxamide
CID 74242329
1-(difluoromethyl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]pyrazole-3-carboxamide
CID 97207350
N-[[(4R)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]-3-(1,2,4-triazol-4-yl)benzamide
CID 97188851
1-methyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)benzimidazole-5-carboxamide
CID 72888259
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[[(4S)-2,3,4,5-tetrahydro-1-benzoxepin-4-yl]methyl]acetamide
CID 125163939

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The IUPAC name of 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide (CID 118780035) is 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The canonical SMILES for 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is Cc1cc(C)n2c(C(=O)NCC3CCOc4ccccc4C3)nnc2n1.
What is the InChIKey of 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
The InChIKey is RJMVQAOFEYOWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12-9-13(2)24-17(22-23-19(24)21-12)18(25)20-11-14-7-8-26-16-6-4-3-5-15(16)10-14/h3-6,9,14H,7-8,10-11H2,1-2H3,(H,20,25).
What are the key properties of 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide?
5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118780035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).