N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane

C46H47Cl4N9O3 — CID 143520822

IUPACN-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane
SMILESCC.CC(=O)Nc1cccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)c1.O=C(NCCCNc1nccc(/C=C/c2ccccc2)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2N5O2.C22H20Cl2N4O.C2H6/c1-14(30)28-16-6-2-5-15(13-16)19-9-12-27-22(29-19)26-11-4-10-25-21(31)20-17(23)7-3-8-18(20)24;23-18-8-4-9-19(24)20(18)21(29)25-13-5-14-26-22-27-15-12-17(28-22)11-10-16-6-2-1-3-7-16;1-2/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,25,31)(H,28,30)(H,26,27,29);1-4,6-12,15H,5,13-14H2,(H,25,29)(H,26,27,28);1-2H3/b;11-10+;
InChIKeyBOZJVVJSTSZXAO-FEAQHYTASA-N
MW915.75 g/mol
LogP10.85
Rot. Bonds16

About N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane

N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane (PubChem CID 143520822) has the molecular formula C46H47Cl4N9O3 and a molecular weight of 915.75 g/mol. Its IUPAC name is N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane.

Molecular Properties

Compound NameN-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane
PubChem CID143520822
Molecular FormulaC46H47Cl4N9O3
Molecular Weight915.75 g/mol
Exact Mass913.26
IUPAC NameN-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane
SMILESCC.CC(=O)Nc1cccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)c1.O=C(NCCCNc1nccc(/C=C/c2ccccc2)n1)c1c(Cl)cccc1Cl
InChIInChI=1S/C22H21Cl2N5O2.C22H20Cl2N4O.C2H6/c1-14(30)28-16-6-2-5-15(13-16)19-9-12-27-22(29-19)26-11-4-10-25-21(31)20-17(23)7-3-8-18(20)24;23-18-8-4-9-19(24)20(18)21(29)25-13-5-14-26-22-27-15-12-17(28-22)11-10-16-6-2-1-3-7-16;1-2/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,25,31)(H,28,30)(H,26,27,29);1-4,6-12,15H,5,13-14H2,(H,25,29)(H,26,27,28);1-2H3/b;11-10+;
InChIKeyBOZJVVJSTSZXAO-FEAQHYTASA-N
XLogP10.85
TPSA162.92 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.75
LogP ≤ 510.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane with MolForge

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Related Compounds

N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane
CID 143520800
N-(3-acetamidophenyl)-2-[(2-chlorophenyl)methylamino]pyrimidine-4-carboxamide
CID 109305822
3-(2-anilinopyrimidin-4-yl)-N-[(2,3-dichlorophenyl)methyl]benzamide
CID 10072388
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
(2S)-2-[(3,5-dichloropyridine-4-carbonyl)amino]-3-[(4-phenylpyrimidin-2-yl)amino]propanoic acid
CID 139505989
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
N-[3-[[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-(methylamino)-3-pyridinyl]amino]propyl]acetamide
CID 59200669
2,6-dichloro-N-(3-chloropropyl)benzamide
CID 3367173
1-aminopropan-1-ol;4-[2-(3-chloroanilino)pyrimidin-4-yl]-N-(3-hydroxypropyl)pyridine-2-carboxamide
CID 19689591
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
N-(3-bromopropyl)-2,6-dichlorobenzamide
CID 43133585
4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214275

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane?
The IUPAC name of N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane (CID 143520822) is N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane.
What is the SMILES notation for N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane?
The canonical SMILES for N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane is CC.CC(=O)Nc1cccc(-c2ccnc(NCCCNC(=O)c3c(Cl)cccc3Cl)n2)c1.O=C(NCCCNc1nccc(/C=C/c2ccccc2)n1)c1c(Cl)cccc1Cl.
What is the InChIKey of N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane?
The InChIKey is BOZJVVJSTSZXAO-FEAQHYTASA-N. The full InChI is InChI=1S/C22H21Cl2N5O2.C22H20Cl2N4O.C2H6/c1-14(30)28-16-6-2-5-15(13-16)19-9-12-27-22(29-19)26-11-4-10-25-21(31)20-17(23)7-3-8-18(20)24;23-18-8-4-9-19(24)20(18)21(29)25-13-5-14-26-22-27-15-12-17(28-22)11-10-16-6-2-1-3-7-16;1-2/h2-3,5-9,12-13H,4,10-11H2,1H3,(H,25,31)(H,28,30)(H,26,27,29);1-4,6-12,15H,5,13-14H2,(H,25,29)(H,26,27,28);1-2H3/b;11-10+;.
What are the key properties of N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane?
N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane has a molecular weight of 915.75 g/mol, XLogP of 10.85, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(3-acetamidophenyl)pyrimidin-2-yl]amino]propyl]-2,6-dichlorobenzamide;2,6-dichloro-N-[3-[[4-[(E)-2-phenylethenyl]pyrimidin-2-yl]amino]propyl]benzamide;ethane is sourced from PubChem (CID 143520822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).