N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane

C23H25Cl2FN4 — CID 143520800

IUPACN'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane
SMILESC=C(NCCCNc1nccc(-c2ccc(F)cc2)n1)c1c(Cl)cccc1Cl.CC
InChIInChI=1S/C21H19Cl2FN4.C2H6/c1-14(20-17(22)4-2-5-18(20)23)25-11-3-12-26-21-27-13-10-19(28-21)15-6-8-16(24)9-7-15;1-2/h2,4-10,13,25H,1,3,11-12H2,(H,26,27,28);1-2H3
InChIKeyRDNKVLHFCWTNIF-UHFFFAOYSA-N
MW447.39 g/mol
LogP6.68
Rot. Bonds8

About N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane

N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane (PubChem CID 143520800) has the molecular formula C23H25Cl2FN4 and a molecular weight of 447.39 g/mol. Its IUPAC name is N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane.

Molecular Properties

Compound NameN'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane
PubChem CID143520800
Molecular FormulaC23H25Cl2FN4
Molecular Weight447.39 g/mol
Exact Mass446.14
IUPAC NameN'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane
SMILESC=C(NCCCNc1nccc(-c2ccc(F)cc2)n1)c1c(Cl)cccc1Cl.CC
InChIInChI=1S/C21H19Cl2FN4.C2H6/c1-14(20-17(22)4-2-5-18(20)23)25-11-3-12-26-21-27-13-10-19(28-21)15-6-8-16(24)9-7-15;1-2/h2,4-10,13,25H,1,3,11-12H2,(H,26,27,28);1-2H3
InChIKeyRDNKVLHFCWTNIF-UHFFFAOYSA-N
XLogP6.68
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-5-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]pentanoic acid
CID 40566637
4-(3-chloro-4-fluorophenyl)-N-propylpyrimidin-2-amine
CID 113324799
4-fluoro-N-[3-[(4-methylpyrimidin-2-yl)amino]propyl]benzamide
CID 133309502
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
N'-(4-phenylpyrimidin-2-yl)propane-1,3-diamine
CID 117224364
6-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]oxazol-5-yl]pyrimidin-2-yl]amino]hexan-1-ol
CID 58541626
2-N-butyl-4-N-(2,6-dichlorophenyl)pyrimidine-2,4-diamine
CID 112883132
[3-[2-(butylamino)pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824295
[3-[2-[(2-chloro-6-fluorophenyl)methylamino]pyrimidin-4-yl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824541
N-(3-chloro-2-fluorophenyl)-4-(4-methylsulfonylphenyl)pyrimidin-2-amine
CID 59588218
4-(3-chloro-2-fluorophenoxy)-N-propylpyrimidin-2-amine
CID 116691319
3-[2-[2-(3,5-difluorophenyl)ethylamino]pyrimidin-4-yl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 58103263

Frequently Asked Questions

What is the IUPAC name of N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane?
The IUPAC name of N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane (CID 143520800) is N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane.
What is the SMILES notation for N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane?
The canonical SMILES for N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane is C=C(NCCCNc1nccc(-c2ccc(F)cc2)n1)c1c(Cl)cccc1Cl.CC.
What is the InChIKey of N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane?
The InChIKey is RDNKVLHFCWTNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN4.C2H6/c1-14(20-17(22)4-2-5-18(20)23)25-11-3-12-26-21-27-13-10-19(28-21)15-6-8-16(24)9-7-15;1-2/h2,4-10,13,25H,1,3,11-12H2,(H,26,27,28);1-2H3.
What are the key properties of N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane?
N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane has a molecular weight of 447.39 g/mol, XLogP of 6.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2,6-dichlorophenyl)ethenyl]-N-[4-(4-fluorophenyl)pyrimidin-2-yl]propane-1,3-diamine;ethane is sourced from PubChem (CID 143520800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).