5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

C21H23Cl2F3N6 — CID 24804382

IUPAC5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCC(CCCNc2ncc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H23Cl2F3N6/c1-32-7-4-12(5-8-32)3-2-6-27-20-28-11-14(18(31-20)21(24,25)26)19-29-16-10-13(22)9-15(23)17(16)30-19/h9-12H,2-8H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyWQFRBIRVVYHUCB-UHFFFAOYSA-N
MW487.36 g/mol
LogP5.88
Rot. Bonds6

About 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine

5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 24804382) has the molecular formula C21H23Cl2F3N6 and a molecular weight of 487.36 g/mol. Its IUPAC name is 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID24804382
Molecular FormulaC21H23Cl2F3N6
Molecular Weight487.36 g/mol
Exact Mass486.13
IUPAC Name5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCN1CCC(CCCNc2ncc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)c(C(F)(F)F)n2)CC1
InChIInChI=1S/C21H23Cl2F3N6/c1-32-7-4-12(5-8-32)3-2-6-27-20-28-11-14(18(31-20)21(24,25)26)19-29-16-10-13(22)9-15(23)17(16)30-19/h9-12H,2-8H2,1H3,(H,29,30)(H,27,28,31)
InChIKeyWQFRBIRVVYHUCB-UHFFFAOYSA-N
XLogP5.88
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.36
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 24804382) is 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine is CN1CCC(CCCNc2ncc(-c3nc4c(Cl)cc(Cl)cc4[nH]3)c(C(F)(F)F)n2)CC1.
What is the InChIKey of 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is WQFRBIRVVYHUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F3N6/c1-32-7-4-12(5-8-32)3-2-6-27-20-28-11-14(18(31-20)21(24,25)26)19-29-16-10-13(22)9-15(23)17(16)30-19/h9-12H,2-8H2,1H3,(H,29,30)(H,27,28,31).
What are the key properties of 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine?
5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 487.36 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,6-dichloro-1H-benzimidazol-2-yl)-N-[3-(1-methylpiperidin-4-yl)propyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 24804382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).