5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine

C14H20N6O — CID 131651895

IUPAC5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
SMILESCCc1cnc(NCC2COCc3c(C)nnn3C2)nc1
InChIInChI=1S/C14H20N6O/c1-3-11-4-15-14(16-5-11)17-6-12-7-20-13(9-21-8-12)10(2)18-19-20/h4-5,12H,3,6-9H2,1-2H3,(H,15,16,17)
InChIKeyQOYNFFBIJKNTBE-UHFFFAOYSA-N
MW288.36 g/mol
LogP1.20
Rot. Bonds4

About 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine

5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine (PubChem CID 131651895) has the molecular formula C14H20N6O and a molecular weight of 288.36 g/mol. Its IUPAC name is 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
PubChem CID131651895
Molecular FormulaC14H20N6O
Molecular Weight288.36 g/mol
Exact Mass288.17
IUPAC Name5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
SMILESCCc1cnc(NCC2COCc3c(C)nnn3C2)nc1
InChIInChI=1S/C14H20N6O/c1-3-11-4-15-14(16-5-11)17-6-12-7-20-13(9-21-8-12)10(2)18-19-20/h4-5,12H,3,6-9H2,1-2H3,(H,15,16,17)
InChIKeyQOYNFFBIJKNTBE-UHFFFAOYSA-N
XLogP1.20
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
The IUPAC name of 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine (CID 131651895) is 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
The canonical SMILES for 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine is CCc1cnc(NCC2COCc3c(C)nnn3C2)nc1.
What is the InChIKey of 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
The InChIKey is QOYNFFBIJKNTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O/c1-3-11-4-15-14(16-5-11)17-6-12-7-20-13(9-21-8-12)10(2)18-19-20/h4-5,12H,3,6-9H2,1-2H3,(H,15,16,17).
What are the key properties of 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine?
5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine has a molecular weight of 288.36 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine is sourced from PubChem (CID 131651895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).