5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

C25H25Cl2N5O2 — CID 134185437

IUPAC5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCCc1ccnc(NCCC#CCCNC(=O)c2cc(Cl)cn(Cc3cccc(Cl)c3)c2=O)n1
InChIInChI=1S/C25H25Cl2N5O2/c1-2-21-10-13-30-25(31-21)29-12-6-4-3-5-11-28-23(33)22-15-20(27)17-32(24(22)34)16-18-8-7-9-19(26)14-18/h7-10,13-15,17H,2,5-6,11-12,16H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyMKWWUQFTGSCZOH-UHFFFAOYSA-N
MW498.41 g/mol
LogP4.18
Rot. Bonds9

About 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide

5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (PubChem CID 134185437) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
PubChem CID134185437
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Name5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
SMILESCCc1ccnc(NCCC#CCCNC(=O)c2cc(Cl)cn(Cc3cccc(Cl)c3)c2=O)n1
InChIInChI=1S/C25H25Cl2N5O2/c1-2-21-10-13-30-25(31-21)29-12-6-4-3-5-11-28-23(33)22-15-20(27)17-32(24(22)34)16-18-8-7-9-19(26)14-18/h7-10,13-15,17H,2,5-6,11-12,16H2,1H3,(H,28,33)(H,29,30,31)
InChIKeyMKWWUQFTGSCZOH-UHFFFAOYSA-N
XLogP4.18
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.41
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-5-methyl-1-[(3-methylphenyl)methyl]-2-oxopyridine-3-carboxamide
CID 123912404
1-[(3-chlorophenyl)methyl]-N-[5-[(4-methoxypyrimidin-2-yl)amino]pentyl]-2-oxopyridine-3-carboxamide
CID 59362459
5-chloro-1-[1-(4-chlorophenyl)ethyl]-N-[6-[(4-methoxypyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide
CID 59362516
5-chloro-1-[(3-chlorophenyl)methyl]-N-(2,4-dichlorophenyl)-2-oxopyridine-3-carboxamide
CID 3766196
5-chloro-1-[(4-chlorophenyl)methyl]-N-[2-(dimethylamino)ethyl]-2-oxopyridine-3-carboxamide
CID 1486010
N-[2-(3-chlorophenyl)ethyl]-2-(3-methylbutylamino)pyrimidine-4-carboxamide
CID 109311741
tert-butyl N-[5-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]pentyl]carbamate
CID 59362456
5-chloro-1-[(3,4-dichlorophenyl)methyl]-N-methyl-2-oxopyridine-3-carboxamide
CID 1482990
2-[2-(3-chlorophenyl)ethylamino]-N-(4-ethylphenyl)pyrimidine-4-carboxamide
CID 109313099
tert-butyl N-(6-aminohex-3-ynyl)carbamate;tert-butyl N-[6-[[1-[(3-chlorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]hex-3-ynyl]carbamate;1-[(3-chlorophenyl)methyl]-N-[7-(4-methoxypyrimidin-2-yl)hept-3-ynyl]-2-oxopyridine-3-carboxamide;1,6-diazidohex-3-yne;hex-3-yne-1,6-diamine;hex-3-yne-1,6-diol
CID 158251380
2-[2-(3-chlorophenyl)ethylamino]-N-(2,6-difluorophenyl)pyrimidine-4-carboxamide
CID 109313125
2-[2-(3-chlorophenyl)ethylamino]-N-(2-ethylphenyl)pyrimidine-4-carboxamide
CID 109313098

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide (CID 134185437) is 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is CCc1ccnc(NCCC#CCCNC(=O)c2cc(Cl)cn(Cc3cccc(Cl)c3)c2=O)n1.
What is the InChIKey of 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
The InChIKey is MKWWUQFTGSCZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-2-21-10-13-30-25(31-21)29-12-6-4-3-5-11-28-23(33)22-15-20(27)17-32(24(22)34)16-18-8-7-9-19(26)14-18/h7-10,13-15,17H,2,5-6,11-12,16H2,1H3,(H,28,33)(H,29,30,31).
What are the key properties of 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide?
5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide has a molecular weight of 498.41 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[(3-chlorophenyl)methyl]-N-[6-[(4-ethylpyrimidin-2-yl)amino]hex-3-ynyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 134185437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).