2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide

C21H26ClN5O2 — CID 138046374

IUPAC2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(C(=O)c2cc(Nc3nc(C)cc(C)n3)ccc2Cl)CC1
InChIInChI=1S/C21H26ClN5O2/c1-13-10-14(2)25-21(24-13)26-16-4-5-18(22)17(12-16)20(29)27-8-6-15(7-9-27)11-19(28)23-3/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyHHDCRJLOKLNVAD-UHFFFAOYSA-N
MW415.93 g/mol
LogP3.48
Rot. Bonds5

About 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide

2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide (PubChem CID 138046374) has the molecular formula C21H26ClN5O2 and a molecular weight of 415.93 g/mol. Its IUPAC name is 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide
PubChem CID138046374
Molecular FormulaC21H26ClN5O2
Molecular Weight415.93 g/mol
Exact Mass415.18
IUPAC Name2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(C(=O)c2cc(Nc3nc(C)cc(C)n3)ccc2Cl)CC1
InChIInChI=1S/C21H26ClN5O2/c1-13-10-14(2)25-21(24-13)26-16-4-5-18(22)17(12-16)20(29)27-8-6-15(7-9-27)11-19(28)23-3/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyHHDCRJLOKLNVAD-UHFFFAOYSA-N
XLogP3.48
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide with MolForge

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Related Compounds

[5-[(4,6-dimethylpyrimidin-2-yl)amino]-2-hydroxyphenyl]-[(3S)-3-methylpyrrolidin-1-yl]methanone
CID 167981657
2-[1-[2-chloro-5-(3,3-dimethylbutanoylamino)benzoyl]piperidin-4-yl]acetic acid
CID 120515452
azepan-1-yl-[2-(3,4-dichloroanilino)-6-methylpyrimidin-4-yl]methanone
CID 109334507
N-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 119547071
2-[1-[5-[(1,4-dimethylpyrazol-5-yl)amino]pyrazolo[1,5-a]pyridine-3-carbonyl]piperidin-4-yl]-N-methylacetamide
CID 166672976
2-[1-(2-chloro-5-sulfanylbenzoyl)piperidin-4-yl]acetamide
CID 107026185
(2,5-dichlorophenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80551581
4-[4-[2-(methylamino)-2-oxoethyl]piperidine-1-carbonyl]pyridine-2-carboxylic acid
CID 119186144
1-tert-butyl-3-[4-chloro-3-[4-(methylaminomethyl)piperidine-1-carbonyl]phenyl]urea
CID 119543639
2-chloro-5-[(4-methoxy-6-methylpyrimidin-2-yl)amino]benzoic acid
CID 115972944
N-methyl-2-[1-(1H-pyrrolo[2,3-b]pyridine-6-carbonyl)piperidin-4-yl]acetamide
CID 127776962
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-5-methylsulfanylphenyl)methanone
CID 80677819

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide (CID 138046374) is 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide is CNC(=O)CC1CCN(C(=O)c2cc(Nc3nc(C)cc(C)n3)ccc2Cl)CC1.
What is the InChIKey of 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide?
The InChIKey is HHDCRJLOKLNVAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2/c1-13-10-14(2)25-21(24-13)26-16-4-5-18(22)17(12-16)20(29)27-8-6-15(7-9-27)11-19(28)23-3/h4-5,10,12,15H,6-9,11H2,1-3H3,(H,23,28)(H,24,25,26).
What are the key properties of 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide?
2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide has a molecular weight of 415.93 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-chloro-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]piperidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 138046374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).