N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C19H21N5O2 — CID 72936059

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2OCCc3ccccc32)nc2ncnn12
InChIInChI=1S/C19H21N5O2/c1-12(2)16-9-15(23-19-21-11-22-24(16)19)18(25)20-10-17-14-6-4-3-5-13(14)7-8-26-17/h3-6,9,11-12,17H,7-8,10H2,1-2H3,(H,20,25)
InChIKeyIPNIPYMYISHGSX-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.29
Rot. Bonds4

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 72936059) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID72936059
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCC(C)c1cc(C(=O)NCC2OCCc3ccccc32)nc2ncnn12
InChIInChI=1S/C19H21N5O2/c1-12(2)16-9-15(23-19-21-11-22-24(16)19)18(25)20-10-17-14-6-4-3-5-13(14)7-8-26-17/h3-6,9,11-12,17H,7-8,10H2,1-2H3,(H,20,25)
InChIKeyIPNIPYMYISHGSX-UHFFFAOYSA-N
XLogP2.29
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 72936059) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is CC(C)c1cc(C(=O)NCC2OCCc3ccccc32)nc2ncnn12.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is IPNIPYMYISHGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-12(2)16-9-15(23-19-21-11-22-24(16)19)18(25)20-10-17-14-6-4-3-5-13(14)7-8-26-17/h3-6,9,11-12,17H,7-8,10H2,1-2H3,(H,20,25).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 351.41 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 72936059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).