N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine

C25H24N8O2 — CID 59698672

IUPACN-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCOc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCn5ccnc5)c4)n3)[nH]2)c1
InChIInChI=1S/C25H24N8O2/c1-34-21-12-18(14-27-15-21)24-29-16-23(31-24)22-6-7-28-25(32-22)30-19-4-2-5-20(13-19)35-11-3-9-33-10-8-26-17-33/h2,4-8,10,12-17H,3,9,11H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyUCDMWIFQEXUEBG-UHFFFAOYSA-N
MW468.52 g/mol
LogP4.35
Rot. Bonds10

About N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine

N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine (PubChem CID 59698672) has the molecular formula C25H24N8O2 and a molecular weight of 468.52 g/mol. Its IUPAC name is N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine
PubChem CID59698672
Molecular FormulaC25H24N8O2
Molecular Weight468.52 g/mol
Exact Mass468.20
IUPAC NameN-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine
SMILESCOc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCn5ccnc5)c4)n3)[nH]2)c1
InChIInChI=1S/C25H24N8O2/c1-34-21-12-18(14-27-15-21)24-29-16-23(31-24)22-6-7-28-25(32-22)30-19-4-2-5-20(13-19)35-11-3-9-33-10-8-26-17-33/h2,4-8,10,12-17H,3,9,11H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyUCDMWIFQEXUEBG-UHFFFAOYSA-N
XLogP4.35
TPSA115.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.52
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The IUPAC name of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine (CID 59698672) is N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine.
What is the SMILES notation for N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The canonical SMILES for N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine is COc1cncc(-c2ncc(-c3ccnc(Nc4cccc(OCCCn5ccnc5)c4)n3)[nH]2)c1.
What is the InChIKey of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine?
The InChIKey is UCDMWIFQEXUEBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O2/c1-34-21-12-18(14-27-15-21)24-29-16-23(31-24)22-6-7-28-25(32-22)30-19-4-2-5-20(13-19)35-11-3-9-33-10-8-26-17-33/h2,4-8,10,12-17H,3,9,11H2,1H3,(H,29,31)(H,28,30,32).
What are the key properties of N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine?
N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine has a molecular weight of 468.52 g/mol, XLogP of 4.35, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-imidazol-1-ylpropoxy)phenyl]-4-[2-(5-methoxy-3-pyridinyl)-1H-imidazol-5-yl]pyrimidin-2-amine is sourced from PubChem (CID 59698672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).