5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine

C19H21N7O — CID 172632296

IUPAC5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(N2CCOc3cc(-c4nnc5n4CCCCC5)ccc32)cn1
InChIInChI=1S/C19H21N7O/c20-19-21-11-14(12-22-19)25-8-9-27-16-10-13(5-6-15(16)25)18-24-23-17-4-2-1-3-7-26(17)18/h5-6,10-12H,1-4,7-9H2,(H2,20,21,22)
InChIKeySHDWJVVAIBSLST-UHFFFAOYSA-N
MW363.43 g/mol
LogP2.57
Rot. Bonds2

About 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine

5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine (PubChem CID 172632296) has the molecular formula C19H21N7O and a molecular weight of 363.43 g/mol. Its IUPAC name is 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine
PubChem CID172632296
Molecular FormulaC19H21N7O
Molecular Weight363.43 g/mol
Exact Mass363.18
IUPAC Name5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine
SMILESNc1ncc(N2CCOc3cc(-c4nnc5n4CCCCC5)ccc32)cn1
InChIInChI=1S/C19H21N7O/c20-19-21-11-14(12-22-19)25-8-9-27-16-10-13(5-6-15(16)25)18-24-23-17-4-2-1-3-7-26(17)18/h5-6,10-12H,1-4,7-9H2,(H2,20,21,22)
InChIKeySHDWJVVAIBSLST-UHFFFAOYSA-N
XLogP2.57
TPSA94.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine (CID 172632296) is 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine is Nc1ncc(N2CCOc3cc(-c4nnc5n4CCCCC5)ccc32)cn1.
What is the InChIKey of 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine?
The InChIKey is SHDWJVVAIBSLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O/c20-19-21-11-14(12-22-19)25-8-9-27-16-10-13(5-6-15(16)25)18-24-23-17-4-2-1-3-7-26(17)18/h5-6,10-12H,1-4,7-9H2,(H2,20,21,22).
What are the key properties of 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine?
5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine has a molecular weight of 363.43 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-2,3-dihydro-1,4-benzoxazin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 172632296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).