N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide

C18H19ClN6O2 — CID 53201480

IUPACN-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc2nc(N3CCCC3)ccn2c1=O)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN6O2/c19-14-6-2-1-5-13(14)11-20-16(26)12-25-18(27)24-10-7-15(21-17(24)22-25)23-8-3-4-9-23/h1-2,5-7,10H,3-4,8-9,11-12H2,(H,20,26)
InChIKeyMCOJBMJQRVCGPR-UHFFFAOYSA-N
MW386.84 g/mol
LogP1.46
Rot. Bonds5

About N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide

N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide (PubChem CID 53201480) has the molecular formula C18H19ClN6O2 and a molecular weight of 386.84 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
PubChem CID53201480
Molecular FormulaC18H19ClN6O2
Molecular Weight386.84 g/mol
Exact Mass386.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
SMILESO=C(Cn1nc2nc(N3CCCC3)ccn2c1=O)NCc1ccccc1Cl
InChIInChI=1S/C18H19ClN6O2/c19-14-6-2-1-5-13(14)11-20-16(26)12-25-18(27)24-10-7-15(21-17(24)22-25)23-8-3-4-9-23/h1-2,5-7,10H,3-4,8-9,11-12H2,(H,20,26)
InChIKeyMCOJBMJQRVCGPR-UHFFFAOYSA-N
XLogP1.46
TPSA84.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.84
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[7-(4-methylanilino)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]acetamide
CID 53201515
methyl 2-[[2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetyl]amino]benzoate
CID 53201445
N-(3-chloro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201453
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(3-methylphenyl)acetamide
CID 53201374
2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)-N-(3,4,5-trimethoxyphenyl)acetamide
CID 95921785
2-[7-(azepan-1-yl)-3-oxo-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl]-N-(4-ethoxyphenyl)acetamide
CID 53201385
N-[(2-chlorophenyl)methyl]-2-(3-oxo-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridazin-2-yl)acetamide
CID 52900423
2-[(4-methylphenyl)methyl]-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-3-one
CID 95921774
N-(3-fluoro-4-methoxyphenyl)-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide
CID 53201454
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-1-yl)acetamide
CID 53196233
N-[(2-chlorophenyl)methyl]-2-(4-pyrrolidin-1-ylphenyl)acetamide
CID 110648111
2-(4-amino-3,5-dimethylpyrazol-1-yl)-N-[(2-chlorophenyl)methyl]acetamide
CID 43445326

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide (CID 53201480) is N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide is O=C(Cn1nc2nc(N3CCCC3)ccn2c1=O)NCc1ccccc1Cl.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
The InChIKey is MCOJBMJQRVCGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN6O2/c19-14-6-2-1-5-13(14)11-20-16(26)12-25-18(27)24-10-7-15(21-17(24)22-25)23-8-3-4-9-23/h1-2,5-7,10H,3-4,8-9,11-12H2,(H,20,26).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide?
N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide has a molecular weight of 386.84 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-(3-oxo-7-pyrrolidin-1-yl-[1,2,4]triazolo[4,3-a]pyrimidin-2-yl)acetamide is sourced from PubChem (CID 53201480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).