2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C21H22N6O — CID 53003295

IUPAC2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccccc4)nc3n2)cc1
InChIInChI=1S/C21H22N6O/c1-2-15-8-10-17(11-9-15)22-14-18-12-19(28)27-21(24-18)25-20(26-27)23-13-16-6-4-3-5-7-16/h3-12,22H,2,13-14H2,1H3,(H2,23,24,25,26)
InChIKeyQKMXHFKYEXQCSA-UHFFFAOYSA-N
MW374.45 g/mol
LogP3.20
Rot. Bonds7

About 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 53003295) has the molecular formula C21H22N6O and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID53003295
Molecular FormulaC21H22N6O
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccccc4)nc3n2)cc1
InChIInChI=1S/C21H22N6O/c1-2-15-8-10-17(11-9-15)22-14-18-12-19(28)27-21(24-18)25-20(26-27)23-13-16-6-4-3-5-7-16/h3-12,22H,2,13-14H2,1H3,(H2,23,24,25,26)
InChIKeyQKMXHFKYEXQCSA-UHFFFAOYSA-N
XLogP3.20
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.45
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 53003295) is 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(NCc2cc(=O)n3[nH]c(NCc4ccccc4)nc3n2)cc1.
What is the InChIKey of 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is QKMXHFKYEXQCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O/c1-2-15-8-10-17(11-9-15)22-14-18-12-19(28)27-21(24-18)25-20(26-27)23-13-16-6-4-3-5-7-16/h3-12,22H,2,13-14H2,1H3,(H2,23,24,25,26).
What are the key properties of 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.45 g/mol, XLogP of 3.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-5-[(4-ethylanilino)methyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 53003295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).