6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride

C20H28Cl2N6 — CID 154903125

IUPAC6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride
SMILESCc1ccc2[nH]c(CCCNc3cc(C4CC(N)C4)ncn3)nc2c1C.Cl.Cl
InChIInChI=1S/C20H26N6.2ClH/c1-12-5-6-16-20(13(12)2)26-18(25-16)4-3-7-22-19-10-17(23-11-24-19)14-8-15(21)9-14;;/h5-6,10-11,14-15H,3-4,7-9,21H2,1-2H3,(H,25,26)(H,22,23,24);2*1H
InChIKeyGGJVKROIHNKWHG-UHFFFAOYSA-N
MW423.39 g/mol
LogP4.06
Rot. Bonds6

About 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride

6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride (PubChem CID 154903125) has the molecular formula C20H28Cl2N6 and a molecular weight of 423.39 g/mol. Its IUPAC name is 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride
PubChem CID154903125
Molecular FormulaC20H28Cl2N6
Molecular Weight423.39 g/mol
Exact Mass422.18
IUPAC Name6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride
SMILESCc1ccc2[nH]c(CCCNc3cc(C4CC(N)C4)ncn3)nc2c1C.Cl.Cl
InChIInChI=1S/C20H26N6.2ClH/c1-12-5-6-16-20(13(12)2)26-18(25-16)4-3-7-22-19-10-17(23-11-24-19)14-8-15(21)9-14;;/h5-6,10-11,14-15H,3-4,7-9,21H2,1-2H3,(H,25,26)(H,22,23,24);2*1H
InChIKeyGGJVKROIHNKWHG-UHFFFAOYSA-N
XLogP4.06
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 54.06
H-Bond Donors ≤ 53
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 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride?
The IUPAC name of 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride (CID 154903125) is 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride.
What is the SMILES notation for 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride?
The canonical SMILES for 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride is Cc1ccc2[nH]c(CCCNc3cc(C4CC(N)C4)ncn3)nc2c1C.Cl.Cl.
What is the InChIKey of 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride?
The InChIKey is GGJVKROIHNKWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6.2ClH/c1-12-5-6-16-20(13(12)2)26-18(25-16)4-3-7-22-19-10-17(23-11-24-19)14-8-15(21)9-14;;/h5-6,10-11,14-15H,3-4,7-9,21H2,1-2H3,(H,25,26)(H,22,23,24);2*1H.
What are the key properties of 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride?
6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride has a molecular weight of 423.39 g/mol, XLogP of 4.06, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminocyclobutyl)-N-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propyl]pyrimidin-4-amine;dihydrochloride is sourced from PubChem (CID 154903125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).