4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine

C37H34N6O2 — CID 71719763

IUPAC4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)cc(-c2ccc(OCCCCCOc3ccc(-c4cc(-c5ccccc5)nc(N)n4)cc3)cc2)n1
InChIInChI=1S/C37H34N6O2/c38-36-40-32(26-10-4-1-5-11-26)24-34(42-36)28-14-18-30(19-15-28)44-22-8-3-9-23-45-31-20-16-29(17-21-31)35-25-33(41-37(39)43-35)27-12-6-2-7-13-27/h1-2,4-7,10-21,24-25H,3,8-9,22-23H2,(H2,38,40,42)(H2,39,41,43)
InChIKeyRUMMXCBVTMRNLG-UHFFFAOYSA-N
MW594.72 g/mol
LogP7.73
Rot. Bonds12

About 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine

4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine (PubChem CID 71719763) has the molecular formula C37H34N6O2 and a molecular weight of 594.72 g/mol. Its IUPAC name is 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine
PubChem CID71719763
Molecular FormulaC37H34N6O2
Molecular Weight594.72 g/mol
Exact Mass594.27
IUPAC Name4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine
SMILESNc1nc(-c2ccccc2)cc(-c2ccc(OCCCCCOc3ccc(-c4cc(-c5ccccc5)nc(N)n4)cc3)cc2)n1
InChIInChI=1S/C37H34N6O2/c38-36-40-32(26-10-4-1-5-11-26)24-34(42-36)28-14-18-30(19-15-28)44-22-8-3-9-23-45-31-20-16-29(17-21-31)35-25-33(41-37(39)43-35)27-12-6-2-7-13-27/h1-2,4-7,10-21,24-25H,3,8-9,22-23H2,(H2,38,40,42)(H2,39,41,43)
InChIKeyRUMMXCBVTMRNLG-UHFFFAOYSA-N
XLogP7.73
TPSA122.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 57.73
H-Bond Donors ≤ 52
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 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine?
The IUPAC name of 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine (CID 71719763) is 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine.
What is the SMILES notation for 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine?
The canonical SMILES for 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine is Nc1nc(-c2ccccc2)cc(-c2ccc(OCCCCCOc3ccc(-c4cc(-c5ccccc5)nc(N)n4)cc3)cc2)n1.
What is the InChIKey of 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine?
The InChIKey is RUMMXCBVTMRNLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N6O2/c38-36-40-32(26-10-4-1-5-11-26)24-34(42-36)28-14-18-30(19-15-28)44-22-8-3-9-23-45-31-20-16-29(17-21-31)35-25-33(41-37(39)43-35)27-12-6-2-7-13-27/h1-2,4-7,10-21,24-25H,3,8-9,22-23H2,(H2,38,40,42)(H2,39,41,43).
What are the key properties of 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine?
4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine has a molecular weight of 594.72 g/mol, XLogP of 7.73, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-(2-amino-6-phenylpyrimidin-4-yl)phenoxy]pentoxy]phenyl]-6-phenylpyrimidin-2-amine is sourced from PubChem (CID 71719763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).