4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide

C20H20ClN5O — CID 133334322

IUPAC4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(-c2cccnc2)nc(NCCNC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H20ClN5O/c1-13-14(2)25-19(16-4-3-9-22-12-16)26-18(13)23-10-11-24-20(27)15-5-7-17(21)8-6-15/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyYXHRFFRMOHMQNG-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.65
Rot. Bonds6

About 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide

4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide (PubChem CID 133334322) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide
PubChem CID133334322
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide
SMILESCc1nc(-c2cccnc2)nc(NCCNC(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C20H20ClN5O/c1-13-14(2)25-19(16-4-3-9-22-12-16)26-18(13)23-10-11-24-20(27)15-5-7-17(21)8-6-15/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyYXHRFFRMOHMQNG-UHFFFAOYSA-N
XLogP3.65
TPSA79.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(4-chlorobenzoyl)amino]ethyl]pyridine-3-carboxamide
CID 3975684
N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 133316513
N-(cyclopropylmethyl)-5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-amine
CID 133334209
4,5,6-trimethyl-2-pyridin-3-ylpyrimidine
CID 157011344
4-chloro-N-[2-[[6-(pyridin-3-ylamino)pyridazin-3-yl]amino]ethyl]benzamide
CID 121066456
2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]propan-1-ol
CID 86794201
4-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060070
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 22378817
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]isoquinoline-3-carboxamide
CID 22379232
N-[2-[[6-(2-acetamidoethylamino)-5-methyl-2-phenylpyrimidin-4-yl]amino]ethyl]-4-methylsulfonylbenzamide
CID 22378852
N-[2-[[6-(2-acetamidoethylamino)-2-(4-chlorophenyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylacetamide
CID 22353370
4-fluoro-N-(2-fluoroethyl)-3-[(6-methyl-2-pyridin-3-ylpyrimidin-4-yl)amino]benzamide
CID 78319456

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide (CID 133334322) is 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide is Cc1nc(-c2cccnc2)nc(NCCNC(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide?
The InChIKey is YXHRFFRMOHMQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c1-13-14(2)25-19(16-4-3-9-22-12-16)26-18(13)23-10-11-24-20(27)15-5-7-17(21)8-6-15/h3-9,12H,10-11H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide?
4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide has a molecular weight of 381.87 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 133334322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).