N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

C19H17N5O2 — CID 138516093

IUPACN-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESC1=C(c2cnc(NCc3cccc4occc34)n3cnnc23)CCOC1
InChIInChI=1S/C19H17N5O2/c1-2-14(15-6-9-26-17(15)3-1)10-20-19-21-11-16(13-4-7-25-8-5-13)18-23-22-12-24(18)19/h1-4,6,9,11-12H,5,7-8,10H2,(H,20,21)
InChIKeyZARPIZBYOGHWIT-UHFFFAOYSA-N
MW347.38 g/mol
LogP3.29
Rot. Bonds4

About N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine

N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (PubChem CID 138516093) has the molecular formula C19H17N5O2 and a molecular weight of 347.38 g/mol. Its IUPAC name is N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.

Molecular Properties

Compound NameN-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
PubChem CID138516093
Molecular FormulaC19H17N5O2
Molecular Weight347.38 g/mol
Exact Mass347.14
IUPAC NameN-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
SMILESC1=C(c2cnc(NCc3cccc4occc34)n3cnnc23)CCOC1
InChIInChI=1S/C19H17N5O2/c1-2-14(15-6-9-26-17(15)3-1)10-20-19-21-11-16(13-4-7-25-8-5-13)18-23-22-12-24(18)19/h1-4,6,9,11-12H,5,7-8,10H2,(H,20,21)
InChIKeyZARPIZBYOGHWIT-UHFFFAOYSA-N
XLogP3.29
TPSA77.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The IUPAC name of N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine (CID 138516093) is N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine.
What is the SMILES notation for N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The canonical SMILES for N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is C1=C(c2cnc(NCc3cccc4occc34)n3cnnc23)CCOC1.
What is the InChIKey of N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
The InChIKey is ZARPIZBYOGHWIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O2/c1-2-14(15-6-9-26-17(15)3-1)10-20-19-21-11-16(13-4-7-25-8-5-13)18-23-22-12-24(18)19/h1-4,6,9,11-12H,5,7-8,10H2,(H,20,21).
What are the key properties of N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine?
N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine has a molecular weight of 347.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-4-ylmethyl)-8-(3,6-dihydro-2H-pyran-4-yl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine is sourced from PubChem (CID 138516093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).