5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine

C27H23ClN6O — CID 66805753

IUPAC5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine
SMILESClc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cncnc4)cc-3nc3ccccc32)cc1
InChIInChI=1S/C27H23ClN6O/c28-18-5-7-21(8-6-18)34-26-4-2-1-3-22(26)33-25-13-23(32-20-15-29-17-30-16-20)24(14-27(25)34)31-19-9-11-35-12-10-19/h1-8,13-17,19,32H,9-12H2/b31-24+
InChIKeyBRPLXDVJNVXJEC-QFMPWRQOSA-N
MW482.98 g/mol
LogP5.40
Rot. Bonds4

About 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine

5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine (PubChem CID 66805753) has the molecular formula C27H23ClN6O and a molecular weight of 482.98 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine
PubChem CID66805753
Molecular FormulaC27H23ClN6O
Molecular Weight482.98 g/mol
Exact Mass482.16
IUPAC Name5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine
SMILESClc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cncnc4)cc-3nc3ccccc32)cc1
InChIInChI=1S/C27H23ClN6O/c28-18-5-7-21(8-6-18)34-26-4-2-1-3-22(26)33-25-13-23(32-20-15-29-17-30-16-20)24(14-27(25)34)31-19-9-11-35-12-10-19/h1-8,13-17,19,32H,9-12H2/b31-24+
InChIKeyBRPLXDVJNVXJEC-QFMPWRQOSA-N
XLogP5.40
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine?
The IUPAC name of 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine (CID 66805753) is 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine.
What is the SMILES notation for 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine?
The canonical SMILES for 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine is Clc1ccc(-n2c3c/c(=N\C4CCOCC4)c(Nc4cncnc4)cc-3nc3ccccc32)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine?
The InChIKey is BRPLXDVJNVXJEC-QFMPWRQOSA-N. The full InChI is InChI=1S/C27H23ClN6O/c28-18-5-7-21(8-6-18)34-26-4-2-1-3-22(26)33-25-13-23(32-20-15-29-17-30-16-20)24(14-27(25)34)31-19-9-11-35-12-10-19/h1-8,13-17,19,32H,9-12H2/b31-24+.
What are the key properties of 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine?
5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine has a molecular weight of 482.98 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-(oxan-4-ylimino)-N-pyrimidin-5-ylphenazin-2-amine is sourced from PubChem (CID 66805753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).