6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H22ClN5O — CID 50748777

IUPAC6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(NCc2nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H22ClN5O/c1-3-15-6-10-18(11-7-15)24-13-20-26-22-25-14(2)19(21(29)28(22)27-20)12-16-4-8-17(23)9-5-16/h4-11,24H,3,12-13H2,1-2H3,(H,25,26,27)
InChIKeySWBULKSLXBSRAK-UHFFFAOYSA-N
MW407.91 g/mol
LogP4.14
Rot. Bonds6

About 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 50748777) has the molecular formula C22H22ClN5O and a molecular weight of 407.91 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID50748777
Molecular FormulaC22H22ClN5O
Molecular Weight407.91 g/mol
Exact Mass407.15
IUPAC Name6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1ccc(NCc2nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H22ClN5O/c1-3-15-6-10-18(11-7-15)24-13-20-26-22-25-14(2)19(21(29)28(22)27-20)12-16-4-8-17(23)9-5-16/h4-11,24H,3,12-13H2,1-2H3,(H,25,26,27)
InChIKeySWBULKSLXBSRAK-UHFFFAOYSA-N
XLogP4.14
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.91
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 50748777) is 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1ccc(NCc2nc3nc(C)c(Cc4ccc(Cl)cc4)c(=O)n3[nH]2)cc1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is SWBULKSLXBSRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O/c1-3-15-6-10-18(11-7-15)24-13-20-26-22-25-14(2)19(21(29)28(22)27-20)12-16-4-8-17(23)9-5-16/h4-11,24H,3,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 407.91 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-2-[(4-ethylanilino)methyl]-5-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 50748777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).