N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

C14H20N6 — CID 62761008

IUPACN-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCc1cncnc1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H20N6/c1-11(17-9-12-7-15-10-16-8-12)14-19-18-13-5-3-2-4-6-20(13)14/h7-8,10-11,17H,2-6,9H2,1H3
InChIKeyTVBQBRIVHZPYNO-UHFFFAOYSA-N
MW272.36 g/mol
LogP1.65
Rot. Bonds4

About N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine

N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (PubChem CID 62761008) has the molecular formula C14H20N6 and a molecular weight of 272.36 g/mol. Its IUPAC name is N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.

Molecular Properties

Compound NameN-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
PubChem CID62761008
Molecular FormulaC14H20N6
Molecular Weight272.36 g/mol
Exact Mass272.17
IUPAC NameN-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine
SMILESCC(NCc1cncnc1)c1nnc2n1CCCCC2
InChIInChI=1S/C14H20N6/c1-11(17-9-12-7-15-10-16-8-12)14-19-18-13-5-3-2-4-6-20(13)14/h7-8,10-11,17H,2-6,9H2,1H3
InChIKeyTVBQBRIVHZPYNO-UHFFFAOYSA-N
XLogP1.65
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The IUPAC name of N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine (CID 62761008) is N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine.
What is the SMILES notation for N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The canonical SMILES for N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is CC(NCc1cncnc1)c1nnc2n1CCCCC2.
What is the InChIKey of N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
The InChIKey is TVBQBRIVHZPYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6/c1-11(17-9-12-7-15-10-16-8-12)14-19-18-13-5-3-2-4-6-20(13)14/h7-8,10-11,17H,2-6,9H2,1H3.
What are the key properties of N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine?
N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine has a molecular weight of 272.36 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(pyrimidin-5-ylmethyl)-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanamine is sourced from PubChem (CID 62761008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).