6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine

C21H23N7O — CID 76871873

IUPAC6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine
SMILESCN(C)CCCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIInChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26)
InChIKeyVKUXBRRQHBTQPW-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.28
Rot. Bonds8

About 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine

6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine (PubChem CID 76871873) has the molecular formula C21H23N7O and a molecular weight of 389.46 g/mol. Its IUPAC name is 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine
PubChem CID76871873
Molecular FormulaC21H23N7O
Molecular Weight389.46 g/mol
Exact Mass389.20
IUPAC Name6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine
SMILESCN(C)CCCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
InChIInChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26)
InChIKeyVKUXBRRQHBTQPW-UHFFFAOYSA-N
XLogP3.28
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine?
The IUPAC name of 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine (CID 76871873) is 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine.
What is the SMILES notation for 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine?
The canonical SMILES for 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine is CN(C)CCCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1.
What is the InChIKey of 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine?
The InChIKey is VKUXBRRQHBTQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O/c1-27(2)10-5-11-29-16-8-9-19(22-13-16)26-20-12-21(24-14-23-20)28-15-25-17-6-3-4-7-18(17)28/h3-4,6-9,12-15H,5,10-11H2,1-2H3,(H,22,23,24,26).
What are the key properties of 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine?
6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine has a molecular weight of 389.46 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzimidazol-1-yl)-N-[5-[3-(dimethylamino)propoxy]-2-pyridinyl]pyrimidin-4-amine is sourced from PubChem (CID 76871873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).