4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one

C18H20ClN5O — CID 137029250

IUPAC4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C(C)(C)n2cc(-c3cc(=O)[nH]c(C)n3)nn2)c(Cl)c1
InChIInChI=1S/C18H20ClN5O/c1-5-12-6-7-13(14(19)8-12)18(3,4)24-10-16(22-23-24)15-9-17(25)21-11(2)20-15/h6-10H,5H2,1-4H3,(H,20,21,25)
InChIKeyIMRFJIRNZNJOAE-UHFFFAOYSA-N
MW357.85 g/mol
LogP3.34
Rot. Bonds4

About 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one

4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one (PubChem CID 137029250) has the molecular formula C18H20ClN5O and a molecular weight of 357.85 g/mol. Its IUPAC name is 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
PubChem CID137029250
Molecular FormulaC18H20ClN5O
Molecular Weight357.85 g/mol
Exact Mass357.14
IUPAC Name4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one
SMILESCCc1ccc(C(C)(C)n2cc(-c3cc(=O)[nH]c(C)n3)nn2)c(Cl)c1
InChIInChI=1S/C18H20ClN5O/c1-5-12-6-7-13(14(19)8-12)18(3,4)24-10-16(22-23-24)15-9-17(25)21-11(2)20-15/h6-10H,5H2,1-4H3,(H,20,21,25)
InChIKeyIMRFJIRNZNJOAE-UHFFFAOYSA-N
XLogP3.34
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one (CID 137029250) is 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one is CCc1ccc(C(C)(C)n2cc(-c3cc(=O)[nH]c(C)n3)nn2)c(Cl)c1.
What is the InChIKey of 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
The InChIKey is IMRFJIRNZNJOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN5O/c1-5-12-6-7-13(14(19)8-12)18(3,4)24-10-16(22-23-24)15-9-17(25)21-11(2)20-15/h6-10H,5H2,1-4H3,(H,20,21,25).
What are the key properties of 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one?
4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one has a molecular weight of 357.85 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2-chloro-4-ethylphenyl)propan-2-yl]triazol-4-yl]-2-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 137029250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).