2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide

C20H20Cl2N6O — CID 122315358

IUPAC2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)c3ccc(Cl)cc3Cl)nc(C)n2)c1
InChIInChI=1S/C20H20Cl2N6O/c1-12-5-6-23-17(9-12)28-19-11-18(26-13(2)27-19)24-7-8-25-20(29)15-4-3-14(21)10-16(15)22/h3-6,9-11H,7-8H2,1-2H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyPFKGNHWVLLKNCW-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.38
Rot. Bonds7

About 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide

2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 122315358) has the molecular formula C20H20Cl2N6O and a molecular weight of 431.33 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID122315358
Molecular FormulaC20H20Cl2N6O
Molecular Weight431.33 g/mol
Exact Mass430.11
IUPAC Name2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1ccnc(Nc2cc(NCCNC(=O)c3ccc(Cl)cc3Cl)nc(C)n2)c1
InChIInChI=1S/C20H20Cl2N6O/c1-12-5-6-23-17(9-12)28-19-11-18(26-13(2)27-19)24-7-8-25-20(29)15-4-3-14(21)10-16(15)22/h3-6,9-11H,7-8H2,1-2H3,(H,25,29)(H2,23,24,26,27,28)
InChIKeyPFKGNHWVLLKNCW-UHFFFAOYSA-N
XLogP4.38
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-dichloro-N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzamide
CID 121074568
1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-oxopyridine-3-carboxamide
CID 122315497
2-(difluoromethylsulfanyl)-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315569
1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315410
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122315488
1-methyl-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]triazole-4-carboxamide
CID 122315557
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-4-nitrobenzamide
CID 122315740
4-butoxy-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122315371
2-chloro-6-fluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 42111635
2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561
N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-2-phenoxyacetamide
CID 122315365
2,4-dimethyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]benzamide
CID 121064501

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide (CID 122315358) is 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide is Cc1ccnc(Nc2cc(NCCNC(=O)c3ccc(Cl)cc3Cl)nc(C)n2)c1.
What is the InChIKey of 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is PFKGNHWVLLKNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O/c1-12-5-6-23-17(9-12)28-19-11-18(26-13(2)27-19)24-7-8-25-20(29)15-4-3-14(21)10-16(15)22/h3-6,9-11H,7-8H2,1-2H3,(H,25,29)(H2,23,24,26,27,28).
What are the key properties of 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide?
2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 431.33 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 122315358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).