2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

C17H20N8O — CID 56883151

IUPAC2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NCc3nc(-c4ncccn4)no3)n1)CCNCC2
InChIInChI=1S/C17H20N8O/c1-2-13-22-12-5-9-18-8-4-11(12)15(23-13)21-10-14-24-17(25-26-14)16-19-6-3-7-20-16/h3,6-7,18H,2,4-5,8-10H2,1H3,(H,21,22,23)
InChIKeyQGFCBSXLFIVOHA-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.18
Rot. Bonds5

About 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (PubChem CID 56883151) has the molecular formula C17H20N8O and a molecular weight of 352.40 g/mol. Its IUPAC name is 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.

Molecular Properties

Compound Name2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
PubChem CID56883151
Molecular FormulaC17H20N8O
Molecular Weight352.40 g/mol
Exact Mass352.18
IUPAC Name2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine
SMILESCCc1nc2c(c(NCc3nc(-c4ncccn4)no3)n1)CCNCC2
InChIInChI=1S/C17H20N8O/c1-2-13-22-12-5-9-18-8-4-11(12)15(23-13)21-10-14-24-17(25-26-14)16-19-6-3-7-20-16/h3,6-7,18H,2,4-5,8-10H2,1H3,(H,21,22,23)
InChIKeyQGFCBSXLFIVOHA-UHFFFAOYSA-N
XLogP1.18
TPSA114.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The IUPAC name of 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine (CID 56883151) is 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine.
What is the SMILES notation for 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The canonical SMILES for 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is CCc1nc2c(c(NCc3nc(-c4ncccn4)no3)n1)CCNCC2.
What is the InChIKey of 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
The InChIKey is QGFCBSXLFIVOHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N8O/c1-2-13-22-12-5-9-18-8-4-11(12)15(23-13)21-10-14-24-17(25-26-14)16-19-6-3-7-20-16/h3,6-7,18H,2,4-5,8-10H2,1H3,(H,21,22,23).
What are the key properties of 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine?
2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine has a molecular weight of 352.40 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine is sourced from PubChem (CID 56883151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).