6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H23N5O — CID 46263240

IUPAC6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nc2nc(NCc3ccc(C(C)C)cc3)[nH]n2c1=O
InChIInChI=1S/C18H23N5O/c1-5-15-12(4)20-18-21-17(22-23(18)16(15)24)19-10-13-6-8-14(9-7-13)11(2)3/h6-9,11H,5,10H2,1-4H3,(H2,19,20,21,22)
InChIKeyKRKNWZLPTZESNV-UHFFFAOYSA-N
MW325.42 g/mol
LogP3.02
Rot. Bonds5

About 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46263240) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46263240
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCCc1c(C)nc2nc(NCc3ccc(C(C)C)cc3)[nH]n2c1=O
InChIInChI=1S/C18H23N5O/c1-5-15-12(4)20-18-21-17(22-23(18)16(15)24)19-10-13-6-8-14(9-7-13)11(2)3/h6-9,11H,5,10H2,1-4H3,(H2,19,20,21,22)
InChIKeyKRKNWZLPTZESNV-UHFFFAOYSA-N
XLogP3.02
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46263240) is 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is CCc1c(C)nc2nc(NCc3ccc(C(C)C)cc3)[nH]n2c1=O.
What is the InChIKey of 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is KRKNWZLPTZESNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-5-15-12(4)20-18-21-17(22-23(18)16(15)24)19-10-13-6-8-14(9-7-13)11(2)3/h6-9,11H,5,10H2,1-4H3,(H2,19,20,21,22).
What are the key properties of 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 325.42 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-methyl-2-[(4-propan-2-ylphenyl)methylamino]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46263240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).