2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol

C28H22N4O — CID 102039871

IUPAC2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol
SMILESOc1c(C2Nc3cccc4cccc(c34)N2)cccc1C1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C28H22N4O/c33-26-18(27-29-20-12-1-6-16-7-2-13-21(30-27)24(16)20)10-5-11-19(26)28-31-22-14-3-8-17-9-4-15-23(32-28)25(17)22/h1-15,27-33H
InChIKeyKQPVYKHORRSGKJ-UHFFFAOYSA-N
MW430.51 g/mol
LogP6.77
Rot. Bonds2

About 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol

2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol (PubChem CID 102039871) has the molecular formula C28H22N4O and a molecular weight of 430.51 g/mol. Its IUPAC name is 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol.

Molecular Properties

Compound Name2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol
PubChem CID102039871
Molecular FormulaC28H22N4O
Molecular Weight430.51 g/mol
Exact Mass430.18
IUPAC Name2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol
SMILESOc1c(C2Nc3cccc4cccc(c34)N2)cccc1C1Nc2cccc3cccc(c23)N1
InChIInChI=1S/C28H22N4O/c33-26-18(27-29-20-12-1-6-16-7-2-13-21(30-27)24(16)20)10-5-11-19(26)28-31-22-14-3-8-17-9-4-15-23(32-28)25(17)22/h1-15,27-33H
InChIKeyKQPVYKHORRSGKJ-UHFFFAOYSA-N
XLogP6.77
TPSA68.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.51
LogP ≤ 56.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'naphth_amino_B(25)', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-2,3-dihydro-1H-perimidine
CID 760601
5-(diethylamino)-2-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 660794
2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 2864280
2-(2,3-dihydro-1H-perimidin-2-yl)-5-(ethylamino)phenol
CID 71264985
2-(2-chloro-4-methylphenyl)-2,3-dihydro-1H-perimidine
CID 59583382
2-(2,3-dihydroxyphenyl)-2,3-dihydro-1H-quinazolin-4-one
CID 155486790
2-pyridin-2-yl-2,3-dihydro-1H-perimidine
CID 23989584
2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2,3-dihydro-1H-perimidine
CID 54857511
2-(5-bromo-2-methoxyphenyl)-2,3-dihydro-1H-perimidine
CID 980264
2-ethyl-1,2-dihydrobenzo[cd]indole
CID 162781792
2-(2-chloro-6-fluorophenyl)-2,3-dihydro-1H-perimidine
CID 668462
2-[3-(iodomethyl)phenyl]-2,3-dihydro-1H-perimidine
CID 89411704

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol?
The IUPAC name of 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol (CID 102039871) is 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol.
What is the SMILES notation for 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol?
The canonical SMILES for 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol is Oc1c(C2Nc3cccc4cccc(c34)N2)cccc1C1Nc2cccc3cccc(c23)N1.
What is the InChIKey of 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol?
The InChIKey is KQPVYKHORRSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O/c33-26-18(27-29-20-12-1-6-16-7-2-13-21(30-27)24(16)20)10-5-11-19(26)28-31-22-14-3-8-17-9-4-15-23(32-28)25(17)22/h1-15,27-33H.
What are the key properties of 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol?
2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol has a molecular weight of 430.51 g/mol, XLogP of 6.77, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(2,3-dihydro-1H-perimidin-2-yl)phenol is sourced from PubChem (CID 102039871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).