4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

C26H17N5O2S2 — CID 25227408

IUPAC4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
SMILESCc1cc(C)nc(Nc2ccccc2)n1.N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
InChIInChI=1S/C14H4N2O2S2.C12H13N3/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9;1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h1-4H;3-8H,1-2H3,(H,13,14,15)
InChIKeyCWTVCXOOCSRQRL-UHFFFAOYSA-N
MW495.59 g/mol
LogP4.99
Rot. Bonds2

About 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile

4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile (PubChem CID 25227408) has the molecular formula C26H17N5O2S2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile.

Molecular Properties

Compound Name4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
PubChem CID25227408
Molecular FormulaC26H17N5O2S2
Molecular Weight495.59 g/mol
Exact Mass495.08
IUPAC Name4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile
SMILESCc1cc(C)nc(Nc2ccccc2)n1.N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N
InChIInChI=1S/C14H4N2O2S2.C12H13N3/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9;1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h1-4H;3-8H,1-2H3,(H,13,14,15)
InChIKeyCWTVCXOOCSRQRL-UHFFFAOYSA-N
XLogP4.99
TPSA119.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
The IUPAC name of 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile (CID 25227408) is 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile.
What is the SMILES notation for 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
The canonical SMILES for 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile is Cc1cc(C)nc(Nc2ccccc2)n1.N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N.
What is the InChIKey of 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
The InChIKey is CWTVCXOOCSRQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H4N2O2S2.C12H13N3/c15-5-9-10(6-16)20-14-12(18)8-4-2-1-3-7(8)11(17)13(14)19-9;1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h1-4H;3-8H,1-2H3,(H,13,14,15).
What are the key properties of 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile?
4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile has a molecular weight of 495.59 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-phenylpyrimidin-2-amine;5,10-dioxobenzo[g][1,4]benzodithiine-2,3-dicarbonitrile is sourced from PubChem (CID 25227408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).