3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide

C24H24ClN5O2 — CID 53046369

IUPAC3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2c(C)n(C)c3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1
InChIInChI=1S/C24H24ClN5O2/c1-15-4-6-17(7-5-15)14-26-21(31)13-12-20-16(2)29(3)24-27-22(28-30(24)23(20)32)18-8-10-19(25)11-9-18/h4-11H,12-14H2,1-3H3,(H,26,31)
InChIKeyYURFWEVYCRYMKY-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.61
Rot. Bonds6

About 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide

3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 53046369) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID53046369
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCc2c(C)n(C)c3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1
InChIInChI=1S/C24H24ClN5O2/c1-15-4-6-17(7-5-15)14-26-21(31)13-12-20-16(2)29(3)24-27-22(28-30(24)23(20)32)18-8-10-19(25)11-9-18/h4-11H,12-14H2,1-3H3,(H,26,31)
InChIKeyYURFWEVYCRYMKY-UHFFFAOYSA-N
XLogP3.61
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53046358
2-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]acetic acid
CID 53214310
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53046278
N-[(4-chlorophenyl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 41360467
N-[(4-chlorophenyl)methyl]-3-[2-(2-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53030453
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
3-(3,6-dimethyl-2,4-dioxo-1H-pyrimidin-5-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 30865476
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide
CID 53046296
3-[1-methyl-3-(4-methylphenyl)pyrazol-4-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 53058845
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methylphenyl)acetamide
CID 53048564

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 53046369) is 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCc2c(C)n(C)c3nc(-c4ccc(Cl)cc4)nn3c2=O)cc1.
What is the InChIKey of 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is YURFWEVYCRYMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-15-4-6-17(7-5-15)14-26-21(31)13-12-20-16(2)29(3)24-27-22(28-30(24)23(20)32)18-8-10-19(25)11-9-18/h4-11H,12-14H2,1-3H3,(H,26,31).
What are the key properties of 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide?
3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 449.94 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 53046369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).