1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine

C20H17Cl2N7 — CID 130386209

IUPAC1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine
SMILESCC(Nc1ncccn1)Nc1ncc(-c2ncc[nH]2)cc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N7/c1-12(29-20-25-5-2-6-26-20)28-19-16(15-4-3-14(21)10-17(15)22)9-13(11-27-19)18-23-7-8-24-18/h2-12H,1H3,(H,23,24)(H,27,28)(H,25,26,29)
InChIKeyCTSFVNYNCZMMIT-UHFFFAOYSA-N
MW426.31 g/mol
LogP5.11
Rot. Bonds6

About 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine

1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine (PubChem CID 130386209) has the molecular formula C20H17Cl2N7 and a molecular weight of 426.31 g/mol. Its IUPAC name is 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine.

Molecular Properties

Compound Name1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine
PubChem CID130386209
Molecular FormulaC20H17Cl2N7
Molecular Weight426.31 g/mol
Exact Mass425.09
IUPAC Name1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine
SMILESCC(Nc1ncccn1)Nc1ncc(-c2ncc[nH]2)cc1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H17Cl2N7/c1-12(29-20-25-5-2-6-26-20)28-19-16(15-4-3-14(21)10-17(15)22)9-13(11-27-19)18-23-7-8-24-18/h2-12H,1H3,(H,23,24)(H,27,28)(H,25,26,29)
InChIKeyCTSFVNYNCZMMIT-UHFFFAOYSA-N
XLogP5.11
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.31
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine?
The IUPAC name of 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine (CID 130386209) is 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine.
What is the SMILES notation for 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine?
The canonical SMILES for 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine is CC(Nc1ncccn1)Nc1ncc(-c2ncc[nH]2)cc1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine?
The InChIKey is CTSFVNYNCZMMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N7/c1-12(29-20-25-5-2-6-26-20)28-19-16(15-4-3-14(21)10-17(15)22)9-13(11-27-19)18-23-7-8-24-18/h2-12H,1H3,(H,23,24)(H,27,28)(H,25,26,29).
What are the key properties of 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine?
1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine has a molecular weight of 426.31 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(2,4-dichlorophenyl)-5-(1H-imidazol-2-yl)-2-pyridinyl]-1-N'-pyrimidin-2-ylethane-1,1-diamine is sourced from PubChem (CID 130386209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).