N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

C18H15N5O3 — CID 20961774

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc3c(c2)OCCO3)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C18H15N5O3/c1-11-9-16(20-12-4-5-13-15(10-12)26-8-7-25-13)23-18(19-11)21-17(22-23)14-3-2-6-24-14/h2-6,9-10,20H,7-8H2,1H3
InChIKeyKRMRRPYGJOYGIF-UHFFFAOYSA-N
MW349.35 g/mol
LogP3.21
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (PubChem CID 20961774) has the molecular formula C18H15N5O3 and a molecular weight of 349.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
PubChem CID20961774
Molecular FormulaC18H15N5O3
Molecular Weight349.35 g/mol
Exact Mass349.12
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILESCc1cc(Nc2ccc3c(c2)OCCO3)n2nc(-c3ccco3)nc2n1
InChIInChI=1S/C18H15N5O3/c1-11-9-16(20-12-4-5-13-15(10-12)26-8-7-25-13)23-18(19-11)21-17(22-23)14-3-2-6-24-14/h2-6,9-10,20H,7-8H2,1H3
InChIKeyKRMRRPYGJOYGIF-UHFFFAOYSA-N
XLogP3.21
TPSA86.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine (CID 20961774) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is Cc1cc(Nc2ccc3c(c2)OCCO3)n2nc(-c3ccco3)nc2n1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is KRMRRPYGJOYGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N5O3/c1-11-9-16(20-12-4-5-13-15(10-12)26-8-7-25-13)23-18(19-11)21-17(22-23)14-3-2-6-24-14/h2-6,9-10,20H,7-8H2,1H3.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 349.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(furan-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 20961774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).